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Use `develop` branch for the PR. (#315)\r\n\r\n* Fix phonopy requirements.\r\n\r\n* Fix all requirements.\r\n\r\n* Fix phonopy requirements.\r\n\r\n* QE test.\r\n\r\n* QE test.\r\n\r\n* Update action_build.\r\n\r\n* Try other python versions.\r\n\r\n* Try other python versions.\r\n\r\n* README updates.\r\n\r\n* Adding nexus. (#197)\r\n\r\n* Develop (#196)\r\n\r\n* Image augmentation.\r\n\r\n* Augment images.\r\n\r\n* Augment images.\r\n\r\n* Specie update.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Update conf.py\r\n\r\n* Update conf.py\r\n\r\n* Multi-output graph bacthing.\r\n\r\n* Add EDOS dataset.\r\n\r\n* Temp.\r\n\r\n* Add circuit maker.\r\n\r\n* Add circuit maker.\r\n\r\n* NELECT update.\r\n\r\n* Version update, more DBs added.\r\n\r\n* Fix CHGCAR vasp.\r\n\r\n* Added volumetric reshape for CHGCAR.\r\n\r\n* Tmp\r\n\r\n* Tershoff Hamman update, specie update.\r\n\r\n* Add crop from center in STM.\r\n\r\n* Add Fourier transfor in STM.\r\n\r\n* Update STM pytest.\r\n\r\n* Add DPI to STM.\r\n\r\n* Zeo++ added, Atoms cif update, STM update, random vacancy maker added.\r\n\r\n* Atoms tempfile fix, Potcar from atoms module added.\r\n\r\n* Test for docs.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* Version update, COD DB, QM9 JCTC DB added.\r\n\r\n* Compostion bug fix, elemental descriptor added.\r\n\r\n* Develop (#186)\r\n\r\n* Update outputs.py\r\n\r\nI added the calculation of the Raman intensities inside parse_raman_dat\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update cfid.py\r\n\r\n* Delete __init__.py\r\n\r\n* stylecss added.\r\n\r\n* stylecss added.\r\n\r\n* Adding extra Makefile/\r\n\r\n* Remove examples from docs.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Tutorials update.\r\n\r\n* Tutorials docs update.\r\n\r\n* Docs update,pdb reader updated.\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Remove pytraj strong dependencies.\r\n\r\n* Update docs, Added PDBBind and HPOV datasets.\r\n\r\n* Docs update.\r\n\r\n* Add thcikness to surface builder.\r\n\r\n* Surface builder update, Chemical only magpie descriptors added, pdb_core dataset added, zeopp tempfile bugfix.\r\n\r\n* Typo fix.\r\n\r\n* Add names to chem descs.\r\n\r\n* Lessen hermsolver pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* No DFT3D\r\n\r\n* Exclude dft_3d dataset for memory issue.\r\n\r\n* Update figshare test.\r\n\r\n* Update figshare test.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Add magpie.json.\r\n\r\n* Add magpie.json.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code.\r\n\r\n* JFF update.\r\n\r\n* Add JQE_TB3 and hMOF dataset.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Fix elastic tensor module.\r\n\r\n* Figshare update, docs db name update.\r\n\r\n* Substitutions.\r\n\r\n* Update figshare dft_3d, cfid_3d.\r\n\r\n* Docs data update.\r\n\r\n* Generate substitutions.\r\n\r\n* Lint fix.\r\n\r\n* Update DOS.\r\n\r\n* Update DOS.\r\n\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\n\r\n* First input.\r\n\r\n* added black\r\n\r\n* Example folder.\r\n\r\nCo-authored-by: Kamal Choudhary <writetokamal.1989@gmail.com>\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\n\r\n* Revert back.\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Docs requirements update.\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update atoms.py\r\n\r\n* Fixe pbc in ase_to_Atoms.\r\n\r\n* Add installation tests (#214)\r\n\r\n* QE inputs, XANES, GHAction updates. (#210)\r\n\r\n* Image augmentation.\r\n\r\n* Augment images.\r\n\r\n* Augment images.\r\n\r\n* Specie update.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Update conf.py\r\n\r\n* Update conf.py\r\n\r\n* Multi-output graph bacthing.\r\n\r\n* Add EDOS dataset.\r\n\r\n* Temp.\r\n\r\n* Add circuit maker.\r\n\r\n* Add circuit maker.\r\n\r\n* NELECT update.\r\n\r\n* Version update, more DBs added.\r\n\r\n* Fix CHGCAR vasp.\r\n\r\n* Added volumetric reshape for CHGCAR.\r\n\r\n* Tmp\r\n\r\n* Tershoff Hamman update, specie update.\r\n\r\n* Add crop from center in STM.\r\n\r\n* Add Fourier transfor in STM.\r\n\r\n* Update STM pytest.\r\n\r\n* Add DPI to STM.\r\n\r\n* Zeo++ added, Atoms cif update, STM update, random vacancy maker added.\r\n\r\n* Atoms tempfile fix, Potcar from atoms module added.\r\n\r\n* Test for docs.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* Version update, COD DB, QM9 JCTC DB added.\r\n\r\n* Compostion bug fix, elemental descriptor added.\r\n\r\n* Develop (#186)\r\n\r\n* Update outputs.py\r\n\r\nI added the calculation of the Raman intensities inside parse_raman_dat\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update cfid.py\r\n\r\n* Delete __init__.py\r\n\r\n* stylecss added.\r\n\r\n* stylecss added.\r\n\r\n* Adding extra Makefile/\r\n\r\n* Remove examples from docs.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Tutorials update.\r\n\r\n* Tutorials docs update.\r\n\r\n* Docs update,pdb reader updated.\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Remove pytraj strong dependencies.\r\n\r\n* Update docs, Added PDBBind and HPOV datasets.\r\n\r\n* Docs update.\r\n\r\n* Add thcikness to surface builder.\r\n\r\n* Surface builder update, Chemical only magpie descriptors added, pdb_core dataset added, zeopp tempfile bugfix.\r\n\r\n* Typo fix.\r\n\r\n* Add names to chem descs.\r\n\r\n* Lessen hermsolver pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* No DFT3D\r\n\r\n* Exclude dft_3d dataset for memory issue.\r\n\r\n* Update figshare test.\r\n\r\n* Update figshare test.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Add magpie.json.\r\n\r\n* Add magpie.json.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code.\r\n\r\n* JFF update.\r\n\r\n* Add JQE_TB3 and hMOF dataset.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Fix elastic tensor module.\r\n\r\n* Figshare update, docs db name update.\r\n\r\n* Substitutions.\r\n\r\n* Update figshare dft_3d, cfid_3d.\r\n\r\n* Docs data update.\r\n\r\n* Generate substitutions.\r\n\r\n* Lint fix.\r\n\r\n* Update DOS.\r\n\r\n* Update DOS.\r\n\r\n* Adding folders for nexus setup.\r\n\r\n* Update QMOF and hMOF info.\r\n\r\n* Fixing auto klength error.\r\n\r\n* Adding zeopp surface area.\r\n\r\n* Vacancy bug fix, added hmof to docs.\r\n\r\n* vacancy update.\r\n\r\n* QE inputs update.\r\n\r\n* Pyhon 3.9 test, added QE el-ph, VASP XANES, modified hmof db details.\r\n\r\n* Update Contribution.rst\r\n\r\n* Minor lint fix.\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Fix qiskit requirements.\r\n\r\n* Fix phonopy requirements.\r\n\r\n* Fix all requirements.\r\n\r\n* Fix phonopy requirements.\r\n\r\n* QE test.\r\n\r\n* QE test.\r\n\r\n* Update action_build.\r\n\r\n* Try other python versions.\r\n\r\n* Try other python versions.\r\n\r\n* README updates.\r\n\r\n* Adding nexus. (#197)\r\n\r\n* Develop (#196)\r\n\r\n* Image augmentation.\r\n\r\n* Augment images.\r\n\r\n* Augment images.\r\n\r\n* Specie update.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Update conf.py\r\n\r\n* Update conf.py\r\n\r\n* Multi-output graph bacthing.\r\n\r\n* Add EDOS dataset.\r\n\r\n* Temp.\r\n\r\n* Add circuit maker.\r\n\r\n* Add circuit maker.\r\n\r\n* NELECT update.\r\n\r\n* Version update, more DBs added.\r\n\r\n* Fix CHGCAR vasp.\r\n\r\n* Added volumetric reshape for CHGCAR.\r\n\r\n* Tmp\r\n\r\n* Tershoff Hamman update, specie update.\r\n\r\n* Add crop from center in STM.\r\n\r\n* Add Fourier transfor in STM.\r\n\r\n* Update STM pytest.\r\n\r\n* Add DPI to STM.\r\n\r\n* Zeo++ added, Atoms cif update, STM update, random vacancy maker added.\r\n\r\n* Atoms tempfile fix, Potcar from atoms module added.\r\n\r\n* Test for docs.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* Version update, COD DB, QM9 JCTC DB added.\r\n\r\n* Compostion bug fix, elemental descriptor added.\r\n\r\n* Develop (#186)\r\n\r\n* Update outputs.py\r\n\r\nI added the calculation of the Raman intensities inside parse_raman_dat\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update cfid.py\r\n\r\n* Delete __init__.py\r\n\r\n* stylecss added.\r\n\r\n* stylecss added.\r\n\r\n* Adding extra Makefile/\r\n\r\n* Remove examples from docs.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Tutorials update.\r\n\r\n* Tutorials docs update.\r\n\r\n* Docs update,pdb reader updated.\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Remove pytraj strong dependencies.\r\n\r\n* Update docs, Added PDBBind and HPOV datasets.\r\n\r\n* Docs update.\r\n\r\n* Add thcikness to surface builder.\r\n\r\n* Surface builder update, Chemical only magpie descriptors added, pdb_core dataset added, zeopp tempfile bugfix.\r\n\r\n* Typo fix.\r\n\r\n* Add names to chem descs.\r\n\r\n* Lessen hermsolver pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* No DFT3D\r\n\r\n* Exclude dft_3d dataset for memory issue.\r\n\r\n* Update figshare test.\r\n\r\n* Update figshare test.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Add magpie.json.\r\n\r\n* Add magpie.json.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code.\r\n\r\n* JFF update.\r\n\r\n* Add JQE_TB3 and hMOF dataset.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Fix elastic tensor module.\r\n\r\n* Figshare update, docs db name update.\r\n\r\n* Substitutions.\r\n\r\n* Update figshare dft_3d, cfid_3d.\r\n\r\n* Docs data update.\r\n\r\n* Generate substitutions.\r\n\r\n* Lint fix.\r\n\r\n* Update DOS.\r\n\r\n* Update DOS.\r\n\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\n\r\n* First input.\r\n\r\n* added black\r\n\r\n* Example folder.\r\n\r\nCo-authored-by: Kamal Choudhary <writetokamal.1989@gmail.com>\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\n\r\n* Revert back.\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Docs requirements update.\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update atoms.py\r\n\r\n* Fixe pbc in ase_to_Atoms.\r\n\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\nCo-authored-by: wines1 <74620550+wines1@users.noreply.github.com>\r\n\r\n* Add installation tests\r\n\r\n* Fix codestyle\r\n\r\n* Fix codestyle with black\r\n\r\n* Add docstrings\r\n\r\n* Fix pydocstyle error\r\n\r\n* Update __init__.py\r\n\r\n* Update __init__.py\r\n\r\nCo-authored-by: Kamal Choudhary <writetokamal.1989@gmail.com>\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\nCo-authored-by: wines1 <74620550+wines1@users.noreply.github.com>\r\n\r\n* Adding QE super.\r\n\r\n* Minor changes to QE module, atoms xyz fix.\r\n\r\n* Adding qe_tb info, and version update.\r\n\r\n* Update __init__.py\r\n\r\n* WIP super QE.\r\n\r\n* Working version of ScSi.\r\n\r\n* QE inputs and task update.\r\n\r\n* Add master super.\r\n\r\n* Add master super.\r\n\r\n* Lint fix.\r\n\r\n* Lint fix.\r\n\r\n* Minor fix.\r\n\r\n* ET update.\r\n\r\n* Fix ET test.\r\n\r\n* Update sanitize atoms.\r\n\r\n* Additonal checks on supercond.\r\n\r\n* Debye bug fix.\r\n\r\n* Pressure in QE Super.\r\n\r\n* Version fix, publication update, supercond workflow update.\r\n\r\n* Lint fix.\r\n\r\n* Tensorboard fix.\r\n\r\n* Tensorboard fix.\r\n\r\n* Tensorboard fix.\r\n\r\n* Melting temp fix.\r\n\r\n* Update vasp.py (#234)\r\n\r\n* Local tetra tmp.\r\n\r\n* Version update.\r\n\r\n* Lint fix.\r\n\r\n* HSE06\r\n\r\n* Tmp.\r\n\r\n* Vacancy update, Optimade structureand other minor lint updates.\r\n\r\n* STEM pytest fix.\r\n\r\n* Minor lint fix.\r\n\r\n* Fixed selectrive dynamics issue in Poscar, force reading for single atom system in Vasprun, np.array in core.graps, num_atoms for single atom systems in core.Atoms\r\n\r\n* Lint fix.\r\n\r\n* Added phononDos class.\r\n\r\n* fix pytorch UserWarning in build_undirected_edgedata() (#243)\r\n\r\nsite-packages/jarvis/core/graphs.py:158: UserWarning: Creating a tensor from a list of numpy.ndarrays is extremely slow. Please consider converting the list to a single numpy.ndarray with numpy.array() before converting to a tensor.\r\n  r = torch.tensor(r).type(torch.get_default_dtype())\r\n\r\n* Add PhaseDiagram.\r\n\r\n* Add PhaseDiagram.\r\n\r\n* PhaseDiagram update.\r\n\r\n* STM image pytest increase, requirements upgrade.\r\n\r\n* STM image pytest increase, requirements upgrade.\r\n\r\n* STM image pytest increase, requirements upgrade.\r\n\r\n* Compare atoms, get spg info directly from atoms.\r\n\r\n* Flake8 fix.\r\n\r\n* Update publications.rst\r\n\r\n* Update qiskit.\r\n\r\n* Update qiskit.\r\n\r\n* Update test_hermsolver.py\r\n\r\n* FIix qiskit DOS.\r\n\r\n* Update test_hermsolver.py\r\n\r\n* Fix linting.\r\n\r\n* Develop og (#257)\r\n\r\n* Added isotope scattering rate to phonon DOS analysis script.\r\n\r\n* Linting fix.\r\n\r\n* Linting fix.\r\n\r\n* Linting fix.\r\n\r\n* Add QE convergence.\r\n\r\n* Update converg.py.\r\n\r\n* Nexus.\r\n\r\n* Super with converg.\r\n\r\n* Super with converg.\r\n\r\n* SuperCon QE update.\r\n\r\n* Figshare DB update.\r\n\r\n* Figshare DB update.\r\n\r\n* Update alignn ff link.\r\n\r\n* Lint fix.\r\n\r\n* DB docs update.\r\n\r\n* Minor fixes: delete agg in figshare, add destination path in figshare data, dtype compatibility with new numpy.\r\n\r\n* Lint fix.\r\n\r\n* Supercon workflow fix.\r\n\r\n* Add extra db entires, fix chem in cfid_chem.\r\n\r\n* Version update.\r\n\r\n* Add figshare datasets.\r\n\r\n* Update databases.rst\r\n\r\n* codecov fix.\r\n\r\n* Version update.\r\n\r\n* Lint fix.\r\n\r\n* Add FigShare datasets, DOS in QE, Uncertainty.\r\n\r\n* Add python 3.9.\r\n\r\n* Create README.md\r\n\r\n* Update README.\r\n\r\n* Add README.md.\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_lint.yml\r\n\r\n* Allow md file, add mode databases.\r\n\r\n* Create NISTtheDocs2Death.yml\r\n\r\n* Allow md file, add mode databases.\r\n\r\n* Add publications.\r\n\r\n* Update publications.rst\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Create deploy_nist_pages.yml\r\n\r\n* Add mkdocs.\r\n\r\n* Update deploy_nist_pages.yml\r\n\r\n* Update md.\r\n\r\n* Update setup.py\r\n\r\n* Update readme.\r\n\r\n* Update setup.py\r\n\r\n* Remove absl.\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Update index.md\r\n\r\n* Update deploy_nist_pages.yml\r\n\r\n* Update index.rst\r\n\r\n* Add redirect.\r\n\r\n* Update action_build.yml\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Update setup.py\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Fix __repr__ for Atoms.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Fix requirements.\r\n\r\n* Fix requirements.\r\n\r\n* Fix requirements.\r\n\r\n* Fix requirements.\r\n\r\n* Use poscar write as string.\r\n\r\n* Use poscar write as string.\r\n\r\n* Use poscar write as string.\r\n\r\n* Update action_build.yml\r\n\r\n* Use poscar write as string.\r\n\r\n* Use poscar write as string.\r\n\r\n* Update action_build.yml\r\n\r\n* Use poscar write as string.\r\n\r\n* Use poscar write as string.\r\n\r\n* Delete NISTtheDocs2Death.yml\r\n\r\n* Delete action_lint.yml\r\n\r\n* Use poscar write as string.\r\n\r\n* Fix phonopy.\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Update databases.\r\n\r\n* Add eigs.\r\n\r\n* Add eigs.\r\n\r\n* Add eigs.\r\n\r\n* Fix STM test.\r\n\r\n* Delete .travis.yml\r\n\r\n* Update README.\r\n\r\n* Add python docs.\r\n\r\n* GA\r\n\r\n* Update action_build.yml\r\n\r\n* Atoms class update with props.\r\n\r\n* Atoms class update with props.\r\n\r\n* Delete .readthedocs.yaml\r\n\r\n* Update README.md\r\n\r\n* QEjob fix.\r\n\r\n* Chang poscar write.\r\n\r\n* Add check_polar update, locpot update.\r\n\r\n* Locpot pytest.\r\n\r\n* X locpot.\r\n\r\n* Lint.\r\n\r\n* Update figshare.py\r\n\r\n* Update tutorials.md for get_chem_only_descriptors (#309)\r\n\r\n* Develop (#308)\r\n\r\n* Exclude db from coverage.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Add magpie.json.\r\n\r\n* Add magpie.json.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code.\r\n\r\n* JFF update.\r\n\r\n* Add JQE_TB3 and hMOF dataset.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Fix elastic tensor module.\r\n\r\n* Figshare update, docs db name update.\r\n\r\n* Substitutions.\r\n\r\n* Update figshare dft_3d, cfid_3d.\r\n\r\n* Docs data update.\r\n\r\n* Generate substitutions.\r\n\r\n* Lint fix.\r\n\r\n* Update DOS.\r\n\r\n* Update DOS.\r\n\r\n* Adding folders for nexus setup.\r\n\r\n* Update QMOF and hMOF info.\r\n\r\n* Fixing auto klength error.\r\n\r\n* Adding zeopp surface area.\r\n\r\n* Vacancy bug fix, added hmof to docs.\r\n\r\n* vacancy update.\r\n\r\n* QE inputs update.\r\n\r\n* Pyhon 3.9 test, added QE el-ph, VASP XANES, modified hmof db details.\r\n\r\n* Update Contribution.rst\r\n\r\n* Minor lint fix.\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Fix qiskit requirements.\r\n\r\n* Fix phonopy requirements.\r\n\r\n* Fix all requirements.\r\n\r\n* Fix phonopy requirements.\r\n\r\n* QE test.\r\n\r\n* QE test.\r\n\r\n* Update action_build.\r\n\r\n* Try other python versions.\r\n\r\n* Try other python versions.\r\n\r\n* README updates.\r\n\r\n* Adding nexus. (#197)\r\n\r\n* Develop (#196)\r\n\r\n* Image augmentation.\r\n\r\n* Augment images.\r\n\r\n* Augment images.\r\n\r\n* Specie update.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Update conf.py\r\n\r\n* Update conf.py\r\n\r\n* Multi-output graph bacthing.\r\n\r\n* Add EDOS dataset.\r\n\r\n* Temp.\r\n\r\n* Add circuit maker.\r\n\r\n* Add circuit maker.\r\n\r\n* NELECT update.\r\n\r\n* Version update, more DBs added.\r\n\r\n* Fix CHGCAR vasp.\r\n\r\n* Added volumetric reshape for CHGCAR.\r\n\r\n* Tmp\r\n\r\n* Tershoff Hamman update, specie update.\r\n\r\n* Add crop from center in STM.\r\n\r\n* Add Fourier transfor in STM.\r\n\r\n* Update STM pytest.\r\n\r\n* Add DPI to STM.\r\n\r\n* Zeo++ added, Atoms cif update, STM update, random vacancy maker added.\r\n\r\n* Atoms tempfile fix, Potcar from atoms module added.\r\n\r\n* Test for docs.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* Version update, COD DB, QM9 JCTC DB added.\r\n\r\n* Compostion bug fix, elemental descriptor added.\r\n\r\n* Develop (#186)\r\n\r\n* Update outputs.py\r\n\r\nI added the calculation of the Raman intensities inside parse_raman_dat\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update cfid.py\r\n\r\n* Delete __init__.py\r\n\r\n* stylecss added.\r\n\r\n* stylecss added.\r\n\r\n* Adding extra Makefile/\r\n\r\n* Remove examples from docs.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Tutorials update.\r\n\r\n* Tutorials docs update.\r\n\r\n* Docs update,pdb reader updated.\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Remove pytraj strong dependencies.\r\n\r\n* Update docs, Added PDBBind and HPOV datasets.\r\n\r\n* Docs update.\r\n\r\n* Add thcikness to surface builder.\r\n\r\n* Surface builder update, Chemical only magpie descriptors added, pdb_core dataset added, zeopp tempfile bugfix.\r\n\r\n* Typo fix.\r\n\r\n* Add names to chem descs.\r\n\r\n* Lessen hermsolver pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* No DFT3D\r\n\r\n* Exclude dft_3d dataset for memory issue.\r\n\r\n* Update figshare test.\r\n\r\n* Update figshare test.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Add magpie.json.\r\n\r\n* Add magpie.json.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code.\r\n\r\n* JFF update.\r\n\r\n* Add JQE_TB3 and hMOF dataset.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Fix elastic tensor module.\r\n\r\n* Figshare update, docs db name update.\r\n\r\n* Substitutions.\r\n\r\n* Update figshare dft_3d, cfid_3d.\r\n\r\n* Docs data update.\r\n\r\n* Generate substitutions.\r\n\r\n* Lint fix.\r\n\r\n* Update DOS.\r\n\r\n* Update DOS.\r\n\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\n\r\n* First input.\r\n\r\n* added black\r\n\r\n* Example folder.\r\n\r\nCo-authored-by: Kamal Choudhary <writetokamal.1989@gmail.com>\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\n\r\n* Revert back.\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Docs requirements update.\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update atoms.py\r\n\r\n* Fixe pbc in ase_to_Atoms.\r\n\r\n* Add installation tests (#214)\r\n\r\n* QE inputs, XANES, GHAction updates. (#210)\r\n\r\n* Image augmentation.\r\n\r\n* Augment images.\r\n\r\n* Augment images.\r\n\r\n* Specie update.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Update conf.py\r\n\r\n* Update conf.py\r\n\r\n* Multi-output graph bacthing.\r\n\r\n* Add EDOS dataset.\r\n\r\n* Temp.\r\n\r\n* Add circuit maker.\r\n\r\n* Add circuit maker.\r\n\r\n* NELECT update.\r\n\r\n* Version update, more DBs added.\r\n\r\n* Fix CHGCAR vasp.\r\n\r\n* Added volumetric reshape for CHGCAR.\r\n\r\n* Tmp\r\n\r\n* Tershoff Hamman update, specie update.\r\n\r\n* Add crop from center in STM.\r\n\r\n* Add Fourier transfor in STM.\r\n\r\n* Update STM pytest.\r\n\r\n* Add DPI to STM.\r\n\r\n* Zeo++ added, Atoms cif update, STM update, random vacancy maker added.\r\n\r\n* Atoms tempfile fix, Potcar from atoms module added.\r\n\r\n* Test for docs.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* Version update, COD DB, QM9 JCTC DB added.\r\n\r\n* Compostion bug fix, elemental descriptor added.\r\n\r\n* Develop (#186)\r\n\r\n* Update outputs.py\r\n\r\nI added the calculation of the Raman intensities inside parse_raman_dat\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update cfid.py\r\n\r\n* Delete __init__.py\r\n\r\n* stylecss added.\r\n\r\n* stylecss added.\r\n\r\n* Adding extra Makefile/\r\n\r\n* Remove examples from docs.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Tutorials update.\r\n\r\n* Tutorials docs update.\r\n\r\n* Docs update,pdb reader updated.\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Remove pytraj strong dependencies.\r\n\r\n* Update docs, Added PDBBind and HPOV datasets.\r\n\r\n* Docs update.\r\n\r\n* Add thcikness to surface builder.\r\n\r\n* Surface builder update, Chemical only magpie descriptors added, pdb_core dataset added, zeopp tempfile bugfix.\r\n\r\n* Typo fix.\r\n\r\n* Add names to chem descs.\r\n\r\n* Lessen hermsolver pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* No DFT3D\r\n\r\n* Exclude dft_3d dataset for memory issue.\r\n\r\n* Update figshare test.\r\n\r\n* Update figshare test.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Add magpie.json.\r\n\r\n* Add magpie.json.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code.\r\n\r\n* JFF update.\r\n\r\n* Add JQE_TB3 and hMOF dataset.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Fix elastic tensor module.\r\n\r\n* Figshare update, docs db name update.\r\n\r\n* Substitutions.\r\n\r\n* Update figshare dft_3d, cfid_3d.\r\n\r\n* Docs data update.\r\n\r\n* Generate substitutions.\r\n\r\n* Lint fix.\r\n\r\n* Update DOS.\r\n\r\n* Update DOS.\r\n\r\n* Adding folders for nexus setup.\r\n\r\n* Update QMOF and hMOF info.\r\n\r\n* Fixing auto klength error.\r\n\r\n* Adding zeopp surface area.\r\n\r\n* Vacancy bug fix, added hmof to docs.\r\n\r\n* vacancy update.\r\n\r\n* QE inputs update.\r\n\r\n* Pyhon 3.9 test, added QE el-ph, VASP XANES, modified hmof db details.\r\n\r\n* Update Contribution.rst\r\n\r\n* Minor lint fix.\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Fix qiskit requirements.\r\n\r\n* Fix phonopy requirements.\r\n\r\n* Fix all requirements.\r\n\r\n* Fix phonopy requirements.\r\n\r\n* QE test.\r\n\r\n* QE test.\r\n\r\n* Update action_build.\r\n\r\n* Try other python versions.\r\n\r\n* Try other python versions.\r\n\r\n* README updates.\r\n\r\n* Adding nexus. (#197)\r\n\r\n* Develop (#196)\r\n\r\n* Image augmentation.\r\n\r\n* Augment images.\r\n\r\n* Augment images.\r\n\r\n* Specie update.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Update conf.py\r\n\r\n* Update conf.py\r\n\r\n* Multi-output graph bacthing.\r\n\r\n* Add EDOS dataset.\r\n\r\n* Temp.\r\n\r\n* Add circuit maker.\r\n\r\n* Add circuit maker.\r\n\r\n* NELECT update.\r\n\r\n* Version update, more DBs added.\r\n\r\n* Fix CHGCAR vasp.\r\n\r\n* Added volumetric reshape for CHGCAR.\r\n\r\n* Tmp\r\n\r\n* Tershoff Hamman update, specie update.\r\n\r\n* Add crop from center in STM.\r\n\r\n* Add Fourier transfor in STM.\r\n\r\n* Update STM pytest.\r\n\r\n* Add DPI to STM.\r\n\r\n* Zeo++ added, Atoms cif update, STM update, random vacancy maker added.\r\n\r\n* Atoms tempfile fix, Potcar from atoms module added.\r\n\r\n* Test for docs.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* Version update, COD DB, QM9 JCTC DB added.\r\n\r\n* Compostion bug fix, elemental descriptor added.\r\n\r\n* Develop (#186)\r\n\r\n* Update outputs.py\r\n\r\nI added the calculation of the Raman intensities inside parse_raman_dat\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update cfid.py\r\n\r\n* Delete __init__.py\r\n\r\n* stylecss added.\r\n\r\n* stylecss added.\r\n\r\n* Adding extra Makefile/\r\n\r\n* Remove examples from docs.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Tutorials update.\r\n\r\n* Tutorials docs update.\r\n\r\n* Docs update,pdb reader updated.\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Remove pytraj strong dependencies.\r\n\r\n* Update docs, Added PDBBind and HPOV datasets.\r\n\r\n* Docs update.\r\n\r\n* Add thcikness to surface builder.\r\n\r\n* Surface builder update, Chemical only magpie descriptors added, pdb_core dataset added, zeopp tempfile bugfix.\r\n\r\n* Typo fix.\r\n\r\n* Add names to chem descs.\r\n\r\n* Lessen hermsolver pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* No DFT3D\r\n\r\n* Exclude dft_3d dataset for memory issue.\r\n\r\n* Update figshare test.\r\n\r\n* Update figshare test.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Add magpie.json.\r\n\r\n* Add magpie.json.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code.\r\n\r\n* JFF update.\r\n\r\n* Add JQE_TB3 and hMOF dataset.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Fix elastic tensor module.\r\n\r\n* Figshare update, docs db name update.\r\n\r\n* Substitutions.\r\n\r\n* Update figshare dft_3d, cfid_3d.\r\n\r\n* Docs data update.\r\n\r\n* Generate substitutions.\r\n\r\n* Lint fix.\r\n\r\n* Update DOS.\r\n\r\n* Update DOS.\r\n\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\n\r\n* First input.\r\n\r\n* added black\r\n\r\n* Example folder.\r\n\r\nCo-authored-by: Kamal Choudhary <writetokamal.1989@gmail.com>\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\n\r\n* Revert back.\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Docs requirements update.\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update atoms.py\r\n\r\n* Fixe pbc in ase_to_Atoms.\r\n\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\nCo-authored-by: wines1 <74620550+wines1@users.noreply.github.com>\r\n\r\n* Add installation tests\r\n\r\n* Fix codestyle\r\n\r\n* Fix codestyle with black\r\n\r\n* Add docstrings\r\n\r\n* Fix pydocstyle error\r\n\r\n* Update __init__.py\r\n\r\n* Update __init__.py\r\n\r\nCo-authored-by: Kamal Choudhary <writetokamal.1989@gmail.com>\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\nCo-authored-by: wines1 <74620550+wines1@users.noreply.github.com>\r\n\r\n* Adding QE super.\r\n\r\n* Minor changes to QE module, atoms xyz fix.\r\n\r\n* Adding qe_tb info, and version update.\r\n\r\n* Update __init__.py\r\n\r\n* WIP super QE.\r\n\r\n* Working version of ScSi.\r\n\r\n* QE inputs and task update.\r\n\r\n* Add master super.\r\n\r\n* Add master super.\r\n\r\n* Lint fix.\r\n\r\n* Lint fix.\r\n\r\n* Minor fix.\r\n\r\n* ET update.\r\n\r\n* Fix ET test.\r\n\r\n* Update sanitize atoms.\r\n\r\n* Additonal checks on supercond.\r\n\r\n* Debye bug fix.\r\n\r\n* Pressure in QE Super.\r\n\r\n* Version fix, publication update, supercond workflow update.\r\n\r\n* Lint fix.\r\n\r\n* Tensorboard fix.\r\n\r\n* Tensorboard fix.\r\n\r\n* Tensorboard fix.\r\n\r\n* Melting temp fix.\r\n\r\n* Update vasp.py (#234)\r\n\r\n* Local tetra tmp.\r\n\r\n* Version update.\r\n\r\n* Lint fix.\r\n\r\n* HSE06\r\n\r\n* Tmp.\r\n\r\n* Vacancy update, Optimade structureand other minor lint updates.\r\n\r\n* STEM pytest fix.\r\n\r\n* Minor lint fix.\r\n\r\n* Fixed selectrive dynamics issue in Poscar, force reading for single atom system in Vasprun, np.array in core.graps, num_atoms for single atom systems in core.Atoms\r\n\r\n* Lint fix.\r\n\r\n* Added phononDos class.\r\n\r\n* fix pytorch UserWarning in build_undirected_edgedata() (#243)\r\n\r\nsite-packages/jarvis/core/graphs.py:158: UserWarning: Creating a tensor from a list of numpy.ndarrays is extremely slow. Please consider converting the list to a single numpy.ndarray with numpy.array() before converting to a tensor.\r\n  r = torch.tensor(r).type(torch.get_default_dtype())\r\n\r\n* Add PhaseDiagram.\r\n\r\n* Add PhaseDiagram.\r\n\r\n* PhaseDiagram update.\r\n\r\n* STM image pytest increase, requirements upgrade.\r\n\r\n* STM image pytest increase, requirements upgrade.\r\n\r\n* STM image pytest increase, requirements upgrade.\r\n\r\n* Compare atoms, get spg info directly from atoms.\r\n\r\n* Flake8 fix.\r\n\r\n* Update publications.rst\r\n\r\n* Update qiskit.\r\n\r\n* Update qiskit.\r\n\r\n* Update test_hermsolver.py\r\n\r\n* FIix qiskit DOS.\r\n\r\n* Update test_hermsolver.py\r\n\r\n* Fix linting.\r\n\r\n* Develop og (#257)\r\n\r\n* Added isotope scattering rate to phonon DOS analysis script.\r\n\r\n* Linting fix.\r\n\r\n* Linting fix.\r\n\r\n* Linting fix.\r\n\r\n* Add QE convergence.\r\n\r\n* Update converg.py.\r\n\r\n* Nexus.\r\n\r\n* Super with converg.\r\n\r\n* Super with converg.\r\n\r\n* SuperCon QE update.\r\n\r\n* Figshare DB update.\r\n\r\n* Figshare DB update.\r\n\r\n* Update alignn ff link.\r\n\r\n* Lint fix.\r\n\r\n* DB docs update.\r\n\r\n* Minor fixes: delete agg in figshare, add destination path in figshare data, dtype compatibility with new numpy.\r\n\r\n* Lint fix.\r\n\r\n* Supercon workflow fix.\r\n\r\n* Add extra db entires, fix chem in cfid_chem.\r\n\r\n* Version update.\r\n\r\n* Add figshare datasets.\r\n\r\n* Update databases.rst\r\n\r\n* codecov fix.\r\n\r\n* Version update.\r\n\r\n* Lint fix.\r\n\r\n* Add FigShare datasets, DOS in QE, Uncertainty.\r\n\r\n* Add python 3.9.\r\n\r\n* Create README.md\r\n\r\n* Update README.\r\n\r\n* Add README.md.\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_lint.yml\r\n\r\n* Allow md file, add mode databases.\r\n\r\n* Create NISTtheDocs2Death.yml\r\n\r\n* Allow md file, add mode databases.\r\n\r\n* Add publications.\r\n\r\n* Update publications.rst\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Create deploy_nist_pages.yml\r\n\r\n* Add mkdocs.\r\n\r\n* Update deploy_nist_pages.yml\r\n\r\n* Update md.\r\n\r\n* Update setup.py\r\n\r\n* Update readme.\r\n\r\n* Update setup.py\r\n\r\n* Remove absl.\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Update index.md\r\n\r\n* Update deploy_nist_pages.yml\r\n\r\n* Update index.rst\r\n\r\n* Add redirect.\r\n\r\n* Update action_build.yml\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Update setup.py\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Fix __repr__ for Atoms.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Fix requirements.\r\n\r\n* Fix requirements.\r\n\r\n* Fix requirements.\r\n\r\n* Fix requirements.\r\n\r\n* Use poscar write as string.\r\n\r\n* Use poscar write as string.\r\n\r\n* Use poscar write as string.\r\n\r\n* Update action_build.yml\r\n\r\n* Use poscar write as string.\r\n\r\n* Use poscar write as string.\r\n\r\n* Update action_build.yml\r\n\r\n* Use poscar write as string.\r\n\r\n* Use poscar write as string.\r\n\r\n* Delete NISTtheDocs2Death.yml\r\n\r\n* Delete action_lint.yml\r\n\r\n* Use poscar write as string.\r\n\r\n* Fix phonopy.\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Update databases.\r\n\r\n* Add eigs.\r\n\r\n* Add eigs.\r\n\r\n* Add eigs.\r\n\r\n* Fix STM test.\r\n\r\n* Delete .travis.yml\r\n\r\n* Update README.\r\n\r\n* Add python docs.\r\n\r\n* GA\r\n\r\n* Update action_build.yml\r\n\r\n* Atoms class update with props.\r\n\r\n* Atoms class update with props.\r\n\r\n* Delete .readthedocs.yaml\r\n\r\n* Update README.md\r\n\r\n* QEjob fix.\r\n\r\n* Chang poscar write.\r\n\r\n* Add check_polar update, locpot update.\r\n\r\n* Locpot pytest.\r\n\r\n* X locpot.\r\n\r\n* Lint.\r\n\r\n---------\r\n\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\nCo-authored-by: wines1 <74620550+wines1@users.noreply.github.com>\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: Saurav Maheshkar <sauravvmaheshkar@gmail.com>\r\nCo-authored-by: Janosh Riebesell <janosh.riebesell@gmail.com>\r\nCo-authored-by: Ramya Gurunathan <ramya1006@gmail.com>\r\n\r\n* Update tutorials.md\r\n\r\n---------\r\n\r\nCo-authored-by: Kamal Choudhary <writetokamal.1989@gmail.com>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\nCo-authored-by: wines1 <74620550+wines1@users.noreply.github.com>\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: Saurav Maheshkar <sauravvmaheshkar@gmail.com>\r\nCo-authored-by: Janosh Riebesell <janosh.riebesell@gmail.com>\r\nCo-authored-by: Ramya Gurunathan <ramya1006@gmail.com>\r\n\r\n* Qsiqskit dversion and CFID chemical feature doc issue.\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Update inputs.py\r\n\r\n* Update figshare.py\r\n\r\n* Update figshare.py\r\n\r\n* chore: update .gitignore to add pycharm .idea\r\n\r\n* improvements: clone method and remove multiple sites, including in place\r\n\r\n* tests: attempt adding tests for the new functionality\r\n\r\nnot sure how to run these - some documentation would be good to have in README.md\r\n\r\n* Flake8 fix.\r\n\r\n* Add pydantic.\r\n\r\n* wien2k fix.\r\n\r\n* Comment out qiskit related tests.\r\n\r\n* Fix OneHotEncoder.\r\n\r\n* Check conda\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Update docs.\r\n\r\n* Update index.md\r\n\r\n* Update index.md\r\n\r\n* Minor lint fix.\r\n\r\n* Update deploy_nist_pages.yml\r\n\r\n* fix: lint\r\n\r\n* Fix bug in the PR.\r\n\r\n---------\r\n\r\nCo-authored-by: knc6 <writetokamal.1989@gmail.com>\r\nCo-authored-by: wines1 <74620550+wines1@users.noreply.github.com>\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\nCo-authored-by: Saurav Maheshkar <sauravvmaheshkar@gmail.com>\r\nCo-authored-by: Janosh Riebesell <janosh.riebesell@gmail.com>\r\nCo-authored-by: Ramya Gurunathan <ramya1006@gmail.com>\r\nCo-authored-by: Sangjoon Bob Lee <bob@boblee.io>\r\n\r\n* Version update.\r\n\r\n* QE PSP url updae.\r\n\r\n* Remove mkdocs hard dependency.\r\n\r\n* Update lammps.\r\n\r\n* Lint fix.\r\n\r\n* Adding restapi.\r\n\r\n* Update super.py.\r\n\r\n* Add describer.\r\n\r\n* Add describer.\r\n\r\n* Add describer.\r\n\r\n* Update describe.\r\n\r\n* Lint fix.\r\n\r\n* Mineral name.\r\n\r\n* Add atoms update.\r\n\r\n* Add atoms update.\r\n\r\n* Update proto pytest.\r\n\r\n* Update atoms, old prototype back.\r\n\r\n* Update atoms, old prototype back.\r\n\r\n* Describe out.\r\n\r\n* Fix surface layers.\r\n\r\n* Make c surface an option.\r\n\r\n* Lint fix.\r\n\r\n* Verbose false.\r\n\r\n* Parse outcar.\r\n\r\n* Outputs fix.\r\n\r\n* Update OUTCAR parser.\r\n\r\n* Update OUTCAR parser.\r\n\r\n* Update OUTCAR parser.\r\n\r\n* Update atoms describer.\r\n\r\n* Update atoms describer.\r\n\r\n* Fix motif and composition.\r\n\r\n* Rotate.\r\n\r\n* Add additionals DBs.\r\n\r\n* PyTest fix.\r\n\r\n* DB update.\r\n\r\n* Lint fix.\r\n\r\n* Update tutorials.md\r\n\r\n* Update surface.py\r\n\r\n* Update figshare.py\r\n\r\n* Update setup.py\r\n\r\n* Make Spglib optional dependency.\r\n\r\n* Lint fix.\r\n\r\n---------\r\n\r\nCo-authored-by: Timur Bazhirov <timur@exabyte.io>\r\nCo-authored-by: wines1 <74620550+wines1@users.noreply.github.com>\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\nCo-authored-by: Saurav Maheshkar <sauravvmaheshkar@gmail.com>\r\nCo-authored-by: Janosh Riebesell <janosh.riebesell@gmail.com>\r\nCo-authored-by: Ramya Gurunathan <ramya1006@gmail.com>\r\nCo-authored-by: Sangjoon Bob Lee <bob@boblee.io>","shortMessageHtmlLink":"Develop (<a class=\"issue-link js-issue-link\" data-error-text=\"Failed to load title\" data-id=\"2485747026\" data-permission-text=\"Title is private\" data-url=\"https://github.com/usnistgov/jarvis/issues/325\" data-hovercard-type=\"pull_request\" data-hovercard-url=\"/usnistgov/jarvis/pull/325/hovercard\" href=\"https://github.com/usnistgov/jarvis/pull/325\">#325</a>)"}},{"before":"2a76a3c7137d46aa0cfec5e7a3f5092ec64a66b5","after":null,"ref":"refs/heads/develop","pushedAt":"2024-08-26T03:17:08.000Z","pushType":"branch_deletion","commitsCount":0,"pusher":{"login":"knc6","name":"Kamal Choudhary","path":"/knc6","primaryAvatarUrl":"https://github.com/avatars/u/16902896?s=80&v=4"}},{"before":"880b4ac0fcd7247a07db91aa10a2a9b0b5a7d484","after":"34223a2db3423ae12f0a94477a2b882aa9b6cfcf","ref":"refs/heads/master","pushedAt":"2024-08-26T03:16:58.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"knc6","name":"Kamal Choudhary","path":"/knc6","primaryAvatarUrl":"https://github.com/avatars/u/16902896?s=80&v=4"},"commit":{"message":"Develop (#325)\n\n* improvement: add `Atoms.clone()` and `remove sites by indices`, including in-place. Use `develop` branch for the PR. (#315)\r\n\r\n* Fix phonopy requirements.\r\n\r\n* Fix all requirements.\r\n\r\n* Fix phonopy requirements.\r\n\r\n* QE test.\r\n\r\n* QE test.\r\n\r\n* Update action_build.\r\n\r\n* Try other python versions.\r\n\r\n* Try other python versions.\r\n\r\n* README updates.\r\n\r\n* Adding nexus. (#197)\r\n\r\n* Develop (#196)\r\n\r\n* Image augmentation.\r\n\r\n* Augment images.\r\n\r\n* Augment images.\r\n\r\n* Specie update.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Update conf.py\r\n\r\n* Update conf.py\r\n\r\n* Multi-output graph bacthing.\r\n\r\n* Add EDOS dataset.\r\n\r\n* Temp.\r\n\r\n* Add circuit maker.\r\n\r\n* Add circuit maker.\r\n\r\n* NELECT update.\r\n\r\n* Version update, more DBs added.\r\n\r\n* Fix CHGCAR vasp.\r\n\r\n* Added volumetric reshape for CHGCAR.\r\n\r\n* Tmp\r\n\r\n* Tershoff Hamman update, specie update.\r\n\r\n* Add crop from center in STM.\r\n\r\n* Add Fourier transfor in STM.\r\n\r\n* Update STM pytest.\r\n\r\n* Add DPI to STM.\r\n\r\n* Zeo++ added, Atoms cif update, STM update, random vacancy maker added.\r\n\r\n* Atoms tempfile fix, Potcar from atoms module added.\r\n\r\n* Test for docs.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* Version update, COD DB, QM9 JCTC DB added.\r\n\r\n* Compostion bug fix, elemental descriptor added.\r\n\r\n* Develop (#186)\r\n\r\n* Update outputs.py\r\n\r\nI added the calculation of the Raman intensities inside parse_raman_dat\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update cfid.py\r\n\r\n* Delete __init__.py\r\n\r\n* stylecss added.\r\n\r\n* stylecss added.\r\n\r\n* Adding extra Makefile/\r\n\r\n* Remove examples from docs.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Tutorials update.\r\n\r\n* Tutorials docs update.\r\n\r\n* Docs update,pdb reader updated.\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Remove pytraj strong dependencies.\r\n\r\n* Update docs, Added PDBBind and HPOV datasets.\r\n\r\n* Docs update.\r\n\r\n* Add thcikness to surface builder.\r\n\r\n* Surface builder update, Chemical only magpie descriptors added, pdb_core dataset added, zeopp tempfile bugfix.\r\n\r\n* Typo fix.\r\n\r\n* Add names to chem descs.\r\n\r\n* Lessen hermsolver pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* No DFT3D\r\n\r\n* Exclude dft_3d dataset for memory issue.\r\n\r\n* Update figshare test.\r\n\r\n* Update figshare test.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Add magpie.json.\r\n\r\n* Add magpie.json.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code.\r\n\r\n* JFF update.\r\n\r\n* Add JQE_TB3 and hMOF dataset.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Fix elastic tensor module.\r\n\r\n* Figshare update, docs db name update.\r\n\r\n* Substitutions.\r\n\r\n* Update figshare dft_3d, cfid_3d.\r\n\r\n* Docs data update.\r\n\r\n* Generate substitutions.\r\n\r\n* Lint fix.\r\n\r\n* Update DOS.\r\n\r\n* Update DOS.\r\n\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\n\r\n* First input.\r\n\r\n* added black\r\n\r\n* Example folder.\r\n\r\nCo-authored-by: Kamal Choudhary <writetokamal.1989@gmail.com>\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\n\r\n* Revert back.\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Docs requirements update.\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update atoms.py\r\n\r\n* Fixe pbc in ase_to_Atoms.\r\n\r\n* Add installation tests (#214)\r\n\r\n* QE inputs, XANES, GHAction updates. (#210)\r\n\r\n* Image augmentation.\r\n\r\n* Augment images.\r\n\r\n* Augment images.\r\n\r\n* Specie update.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Update conf.py\r\n\r\n* Update conf.py\r\n\r\n* Multi-output graph bacthing.\r\n\r\n* Add EDOS dataset.\r\n\r\n* Temp.\r\n\r\n* Add circuit maker.\r\n\r\n* Add circuit maker.\r\n\r\n* NELECT update.\r\n\r\n* Version update, more DBs added.\r\n\r\n* Fix CHGCAR vasp.\r\n\r\n* Added volumetric reshape for CHGCAR.\r\n\r\n* Tmp\r\n\r\n* Tershoff Hamman update, specie update.\r\n\r\n* Add crop from center in STM.\r\n\r\n* Add Fourier transfor in STM.\r\n\r\n* Update STM pytest.\r\n\r\n* Add DPI to STM.\r\n\r\n* Zeo++ added, Atoms cif update, STM update, random vacancy maker added.\r\n\r\n* Atoms tempfile fix, Potcar from atoms module added.\r\n\r\n* Test for docs.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* Version update, COD DB, QM9 JCTC DB added.\r\n\r\n* Compostion bug fix, elemental descriptor added.\r\n\r\n* Develop (#186)\r\n\r\n* Update outputs.py\r\n\r\nI added the calculation of the Raman intensities inside parse_raman_dat\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update cfid.py\r\n\r\n* Delete __init__.py\r\n\r\n* stylecss added.\r\n\r\n* stylecss added.\r\n\r\n* Adding extra Makefile/\r\n\r\n* Remove examples from docs.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Tutorials update.\r\n\r\n* Tutorials docs update.\r\n\r\n* Docs update,pdb reader updated.\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Remove pytraj strong dependencies.\r\n\r\n* Update docs, Added PDBBind and HPOV datasets.\r\n\r\n* Docs update.\r\n\r\n* Add thcikness to surface builder.\r\n\r\n* Surface builder update, Chemical only magpie descriptors added, pdb_core dataset added, zeopp tempfile bugfix.\r\n\r\n* Typo fix.\r\n\r\n* Add names to chem descs.\r\n\r\n* Lessen hermsolver pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* No DFT3D\r\n\r\n* Exclude dft_3d dataset for memory issue.\r\n\r\n* Update figshare test.\r\n\r\n* Update figshare test.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Add magpie.json.\r\n\r\n* Add magpie.json.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code.\r\n\r\n* JFF update.\r\n\r\n* Add JQE_TB3 and hMOF dataset.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Fix elastic tensor module.\r\n\r\n* Figshare update, docs db name update.\r\n\r\n* Substitutions.\r\n\r\n* Update figshare dft_3d, cfid_3d.\r\n\r\n* Docs data update.\r\n\r\n* Generate substitutions.\r\n\r\n* Lint fix.\r\n\r\n* Update DOS.\r\n\r\n* Update DOS.\r\n\r\n* Adding folders for nexus setup.\r\n\r\n* Update QMOF and hMOF info.\r\n\r\n* Fixing auto klength error.\r\n\r\n* Adding zeopp surface area.\r\n\r\n* Vacancy bug fix, added hmof to docs.\r\n\r\n* vacancy update.\r\n\r\n* QE inputs update.\r\n\r\n* Pyhon 3.9 test, added QE el-ph, VASP XANES, modified hmof db details.\r\n\r\n* Update Contribution.rst\r\n\r\n* Minor lint fix.\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Fix qiskit requirements.\r\n\r\n* Fix phonopy requirements.\r\n\r\n* Fix all requirements.\r\n\r\n* Fix phonopy requirements.\r\n\r\n* QE test.\r\n\r\n* QE test.\r\n\r\n* Update action_build.\r\n\r\n* Try other python versions.\r\n\r\n* Try other python versions.\r\n\r\n* README updates.\r\n\r\n* Adding nexus. (#197)\r\n\r\n* Develop (#196)\r\n\r\n* Image augmentation.\r\n\r\n* Augment images.\r\n\r\n* Augment images.\r\n\r\n* Specie update.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Update conf.py\r\n\r\n* Update conf.py\r\n\r\n* Multi-output graph bacthing.\r\n\r\n* Add EDOS dataset.\r\n\r\n* Temp.\r\n\r\n* Add circuit maker.\r\n\r\n* Add circuit maker.\r\n\r\n* NELECT update.\r\n\r\n* Version update, more DBs added.\r\n\r\n* Fix CHGCAR vasp.\r\n\r\n* Added volumetric reshape for CHGCAR.\r\n\r\n* Tmp\r\n\r\n* Tershoff Hamman update, specie update.\r\n\r\n* Add crop from center in STM.\r\n\r\n* Add Fourier transfor in STM.\r\n\r\n* Update STM pytest.\r\n\r\n* Add DPI to STM.\r\n\r\n* Zeo++ added, Atoms cif update, STM update, random vacancy maker added.\r\n\r\n* Atoms tempfile fix, Potcar from atoms module added.\r\n\r\n* Test for docs.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* Version update, COD DB, QM9 JCTC DB added.\r\n\r\n* Compostion bug fix, elemental descriptor added.\r\n\r\n* Develop (#186)\r\n\r\n* Update outputs.py\r\n\r\nI added the calculation of the Raman intensities inside parse_raman_dat\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update cfid.py\r\n\r\n* Delete __init__.py\r\n\r\n* stylecss added.\r\n\r\n* stylecss added.\r\n\r\n* Adding extra Makefile/\r\n\r\n* Remove examples from docs.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Tutorials update.\r\n\r\n* Tutorials docs update.\r\n\r\n* Docs update,pdb reader updated.\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Remove pytraj strong dependencies.\r\n\r\n* Update docs, Added PDBBind and HPOV datasets.\r\n\r\n* Docs update.\r\n\r\n* Add thcikness to surface builder.\r\n\r\n* Surface builder update, Chemical only magpie descriptors added, pdb_core dataset added, zeopp tempfile bugfix.\r\n\r\n* Typo fix.\r\n\r\n* Add names to chem descs.\r\n\r\n* Lessen hermsolver pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* No DFT3D\r\n\r\n* Exclude dft_3d dataset for memory issue.\r\n\r\n* Update figshare test.\r\n\r\n* Update figshare test.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Add magpie.json.\r\n\r\n* Add magpie.json.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code.\r\n\r\n* JFF update.\r\n\r\n* Add JQE_TB3 and hMOF dataset.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Fix elastic tensor module.\r\n\r\n* Figshare update, docs db name update.\r\n\r\n* Substitutions.\r\n\r\n* Update figshare dft_3d, cfid_3d.\r\n\r\n* Docs data update.\r\n\r\n* Generate substitutions.\r\n\r\n* Lint fix.\r\n\r\n* Update DOS.\r\n\r\n* Update DOS.\r\n\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\n\r\n* First input.\r\n\r\n* added black\r\n\r\n* Example folder.\r\n\r\nCo-authored-by: Kamal Choudhary <writetokamal.1989@gmail.com>\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\n\r\n* Revert back.\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Docs requirements update.\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update atoms.py\r\n\r\n* Fixe pbc in ase_to_Atoms.\r\n\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\nCo-authored-by: wines1 <74620550+wines1@users.noreply.github.com>\r\n\r\n* Add installation tests\r\n\r\n* Fix codestyle\r\n\r\n* Fix codestyle with black\r\n\r\n* Add docstrings\r\n\r\n* Fix pydocstyle error\r\n\r\n* Update __init__.py\r\n\r\n* Update __init__.py\r\n\r\nCo-authored-by: Kamal Choudhary <writetokamal.1989@gmail.com>\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\nCo-authored-by: wines1 <74620550+wines1@users.noreply.github.com>\r\n\r\n* Adding QE super.\r\n\r\n* Minor changes to QE module, atoms xyz fix.\r\n\r\n* Adding qe_tb info, and version update.\r\n\r\n* Update __init__.py\r\n\r\n* WIP super QE.\r\n\r\n* Working version of ScSi.\r\n\r\n* QE inputs and task update.\r\n\r\n* Add master super.\r\n\r\n* Add master super.\r\n\r\n* Lint fix.\r\n\r\n* Lint fix.\r\n\r\n* Minor fix.\r\n\r\n* ET update.\r\n\r\n* Fix ET test.\r\n\r\n* Update sanitize atoms.\r\n\r\n* Additonal checks on supercond.\r\n\r\n* Debye bug fix.\r\n\r\n* Pressure in QE Super.\r\n\r\n* Version fix, publication update, supercond workflow update.\r\n\r\n* Lint fix.\r\n\r\n* Tensorboard fix.\r\n\r\n* Tensorboard fix.\r\n\r\n* Tensorboard fix.\r\n\r\n* Melting temp fix.\r\n\r\n* Update vasp.py (#234)\r\n\r\n* Local tetra tmp.\r\n\r\n* Version update.\r\n\r\n* Lint fix.\r\n\r\n* HSE06\r\n\r\n* Tmp.\r\n\r\n* Vacancy update, Optimade structureand other minor lint updates.\r\n\r\n* STEM pytest fix.\r\n\r\n* Minor lint fix.\r\n\r\n* Fixed selectrive dynamics issue in Poscar, force reading for single atom system in Vasprun, np.array in core.graps, num_atoms for single atom systems in core.Atoms\r\n\r\n* Lint fix.\r\n\r\n* Added phononDos class.\r\n\r\n* fix pytorch UserWarning in build_undirected_edgedata() (#243)\r\n\r\nsite-packages/jarvis/core/graphs.py:158: UserWarning: Creating a tensor from a list of numpy.ndarrays is extremely slow. Please consider converting the list to a single numpy.ndarray with numpy.array() before converting to a tensor.\r\n  r = torch.tensor(r).type(torch.get_default_dtype())\r\n\r\n* Add PhaseDiagram.\r\n\r\n* Add PhaseDiagram.\r\n\r\n* PhaseDiagram update.\r\n\r\n* STM image pytest increase, requirements upgrade.\r\n\r\n* STM image pytest increase, requirements upgrade.\r\n\r\n* STM image pytest increase, requirements upgrade.\r\n\r\n* Compare atoms, get spg info directly from atoms.\r\n\r\n* Flake8 fix.\r\n\r\n* Update publications.rst\r\n\r\n* Update qiskit.\r\n\r\n* Update qiskit.\r\n\r\n* Update test_hermsolver.py\r\n\r\n* FIix qiskit DOS.\r\n\r\n* Update test_hermsolver.py\r\n\r\n* Fix linting.\r\n\r\n* Develop og (#257)\r\n\r\n* Added isotope scattering rate to phonon DOS analysis script.\r\n\r\n* Linting fix.\r\n\r\n* Linting fix.\r\n\r\n* Linting fix.\r\n\r\n* Add QE convergence.\r\n\r\n* Update converg.py.\r\n\r\n* Nexus.\r\n\r\n* Super with converg.\r\n\r\n* Super with converg.\r\n\r\n* SuperCon QE update.\r\n\r\n* Figshare DB update.\r\n\r\n* Figshare DB update.\r\n\r\n* Update alignn ff link.\r\n\r\n* Lint fix.\r\n\r\n* DB docs update.\r\n\r\n* Minor fixes: delete agg in figshare, add destination path in figshare data, dtype compatibility with new numpy.\r\n\r\n* Lint fix.\r\n\r\n* Supercon workflow fix.\r\n\r\n* Add extra db entires, fix chem in cfid_chem.\r\n\r\n* Version update.\r\n\r\n* Add figshare datasets.\r\n\r\n* Update databases.rst\r\n\r\n* codecov fix.\r\n\r\n* Version update.\r\n\r\n* Lint fix.\r\n\r\n* Add FigShare datasets, DOS in QE, Uncertainty.\r\n\r\n* Add python 3.9.\r\n\r\n* Create README.md\r\n\r\n* Update README.\r\n\r\n* Add README.md.\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_lint.yml\r\n\r\n* Allow md file, add mode databases.\r\n\r\n* Create NISTtheDocs2Death.yml\r\n\r\n* Allow md file, add mode databases.\r\n\r\n* Add publications.\r\n\r\n* Update publications.rst\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Create deploy_nist_pages.yml\r\n\r\n* Add mkdocs.\r\n\r\n* Update deploy_nist_pages.yml\r\n\r\n* Update md.\r\n\r\n* Update setup.py\r\n\r\n* Update readme.\r\n\r\n* Update setup.py\r\n\r\n* Remove absl.\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Update index.md\r\n\r\n* Update deploy_nist_pages.yml\r\n\r\n* Update index.rst\r\n\r\n* Add redirect.\r\n\r\n* Update action_build.yml\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Update setup.py\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Fix __repr__ for Atoms.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Fix requirements.\r\n\r\n* Fix requirements.\r\n\r\n* Fix requirements.\r\n\r\n* Fix requirements.\r\n\r\n* Use poscar write as string.\r\n\r\n* Use poscar write as string.\r\n\r\n* Use poscar write as string.\r\n\r\n* Update action_build.yml\r\n\r\n* Use poscar write as string.\r\n\r\n* Use poscar write as string.\r\n\r\n* Update action_build.yml\r\n\r\n* Use poscar write as string.\r\n\r\n* Use poscar write as string.\r\n\r\n* Delete NISTtheDocs2Death.yml\r\n\r\n* Delete action_lint.yml\r\n\r\n* Use poscar write as string.\r\n\r\n* Fix phonopy.\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Update databases.\r\n\r\n* Add eigs.\r\n\r\n* Add eigs.\r\n\r\n* Add eigs.\r\n\r\n* Fix STM test.\r\n\r\n* Delete .travis.yml\r\n\r\n* Update README.\r\n\r\n* Add python docs.\r\n\r\n* GA\r\n\r\n* Update action_build.yml\r\n\r\n* Atoms class update with props.\r\n\r\n* Atoms class update with props.\r\n\r\n* Delete .readthedocs.yaml\r\n\r\n* Update README.md\r\n\r\n* QEjob fix.\r\n\r\n* Chang poscar write.\r\n\r\n* Add check_polar update, locpot update.\r\n\r\n* Locpot pytest.\r\n\r\n* X locpot.\r\n\r\n* Lint.\r\n\r\n* Update figshare.py\r\n\r\n* Update tutorials.md for get_chem_only_descriptors (#309)\r\n\r\n* Develop (#308)\r\n\r\n* Exclude db from coverage.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Add magpie.json.\r\n\r\n* Add magpie.json.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code.\r\n\r\n* JFF update.\r\n\r\n* Add JQE_TB3 and hMOF dataset.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Fix elastic tensor module.\r\n\r\n* Figshare update, docs db name update.\r\n\r\n* Substitutions.\r\n\r\n* Update figshare dft_3d, cfid_3d.\r\n\r\n* Docs data update.\r\n\r\n* Generate substitutions.\r\n\r\n* Lint fix.\r\n\r\n* Update DOS.\r\n\r\n* Update DOS.\r\n\r\n* Adding folders for nexus setup.\r\n\r\n* Update QMOF and hMOF info.\r\n\r\n* Fixing auto klength error.\r\n\r\n* Adding zeopp surface area.\r\n\r\n* Vacancy bug fix, added hmof to docs.\r\n\r\n* vacancy update.\r\n\r\n* QE inputs update.\r\n\r\n* Pyhon 3.9 test, added QE el-ph, VASP XANES, modified hmof db details.\r\n\r\n* Update Contribution.rst\r\n\r\n* Minor lint fix.\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Fix qiskit requirements.\r\n\r\n* Fix phonopy requirements.\r\n\r\n* Fix all requirements.\r\n\r\n* Fix phonopy requirements.\r\n\r\n* QE test.\r\n\r\n* QE test.\r\n\r\n* Update action_build.\r\n\r\n* Try other python versions.\r\n\r\n* Try other python versions.\r\n\r\n* README updates.\r\n\r\n* Adding nexus. (#197)\r\n\r\n* Develop (#196)\r\n\r\n* Image augmentation.\r\n\r\n* Augment images.\r\n\r\n* Augment images.\r\n\r\n* Specie update.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Update conf.py\r\n\r\n* Update conf.py\r\n\r\n* Multi-output graph bacthing.\r\n\r\n* Add EDOS dataset.\r\n\r\n* Temp.\r\n\r\n* Add circuit maker.\r\n\r\n* Add circuit maker.\r\n\r\n* NELECT update.\r\n\r\n* Version update, more DBs added.\r\n\r\n* Fix CHGCAR vasp.\r\n\r\n* Added volumetric reshape for CHGCAR.\r\n\r\n* Tmp\r\n\r\n* Tershoff Hamman update, specie update.\r\n\r\n* Add crop from center in STM.\r\n\r\n* Add Fourier transfor in STM.\r\n\r\n* Update STM pytest.\r\n\r\n* Add DPI to STM.\r\n\r\n* Zeo++ added, Atoms cif update, STM update, random vacancy maker added.\r\n\r\n* Atoms tempfile fix, Potcar from atoms module added.\r\n\r\n* Test for docs.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* Version update, COD DB, QM9 JCTC DB added.\r\n\r\n* Compostion bug fix, elemental descriptor added.\r\n\r\n* Develop (#186)\r\n\r\n* Update outputs.py\r\n\r\nI added the calculation of the Raman intensities inside parse_raman_dat\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update cfid.py\r\n\r\n* Delete __init__.py\r\n\r\n* stylecss added.\r\n\r\n* stylecss added.\r\n\r\n* Adding extra Makefile/\r\n\r\n* Remove examples from docs.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Tutorials update.\r\n\r\n* Tutorials docs update.\r\n\r\n* Docs update,pdb reader updated.\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Remove pytraj strong dependencies.\r\n\r\n* Update docs, Added PDBBind and HPOV datasets.\r\n\r\n* Docs update.\r\n\r\n* Add thcikness to surface builder.\r\n\r\n* Surface builder update, Chemical only magpie descriptors added, pdb_core dataset added, zeopp tempfile bugfix.\r\n\r\n* Typo fix.\r\n\r\n* Add names to chem descs.\r\n\r\n* Lessen hermsolver pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* No DFT3D\r\n\r\n* Exclude dft_3d dataset for memory issue.\r\n\r\n* Update figshare test.\r\n\r\n* Update figshare test.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Add magpie.json.\r\n\r\n* Add magpie.json.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code.\r\n\r\n* JFF update.\r\n\r\n* Add JQE_TB3 and hMOF dataset.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Fix elastic tensor module.\r\n\r\n* Figshare update, docs db name update.\r\n\r\n* Substitutions.\r\n\r\n* Update figshare dft_3d, cfid_3d.\r\n\r\n* Docs data update.\r\n\r\n* Generate substitutions.\r\n\r\n* Lint fix.\r\n\r\n* Update DOS.\r\n\r\n* Update DOS.\r\n\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\n\r\n* First input.\r\n\r\n* added black\r\n\r\n* Example folder.\r\n\r\nCo-authored-by: Kamal Choudhary <writetokamal.1989@gmail.com>\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\n\r\n* Revert back.\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Docs requirements update.\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update atoms.py\r\n\r\n* Fixe pbc in ase_to_Atoms.\r\n\r\n* Add installation tests (#214)\r\n\r\n* QE inputs, XANES, GHAction updates. (#210)\r\n\r\n* Image augmentation.\r\n\r\n* Augment images.\r\n\r\n* Augment images.\r\n\r\n* Specie update.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Update conf.py\r\n\r\n* Update conf.py\r\n\r\n* Multi-output graph bacthing.\r\n\r\n* Add EDOS dataset.\r\n\r\n* Temp.\r\n\r\n* Add circuit maker.\r\n\r\n* Add circuit maker.\r\n\r\n* NELECT update.\r\n\r\n* Version update, more DBs added.\r\n\r\n* Fix CHGCAR vasp.\r\n\r\n* Added volumetric reshape for CHGCAR.\r\n\r\n* Tmp\r\n\r\n* Tershoff Hamman update, specie update.\r\n\r\n* Add crop from center in STM.\r\n\r\n* Add Fourier transfor in STM.\r\n\r\n* Update STM pytest.\r\n\r\n* Add DPI to STM.\r\n\r\n* Zeo++ added, Atoms cif update, STM update, random vacancy maker added.\r\n\r\n* Atoms tempfile fix, Potcar from atoms module added.\r\n\r\n* Test for docs.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* Version update, COD DB, QM9 JCTC DB added.\r\n\r\n* Compostion bug fix, elemental descriptor added.\r\n\r\n* Develop (#186)\r\n\r\n* Update outputs.py\r\n\r\nI added the calculation of the Raman intensities inside parse_raman_dat\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update cfid.py\r\n\r\n* Delete __init__.py\r\n\r\n* stylecss added.\r\n\r\n* stylecss added.\r\n\r\n* Adding extra Makefile/\r\n\r\n* Remove examples from docs.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Tutorials update.\r\n\r\n* Tutorials docs update.\r\n\r\n* Docs update,pdb reader updated.\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Remove pytraj strong dependencies.\r\n\r\n* Update docs, Added PDBBind and HPOV datasets.\r\n\r\n* Docs update.\r\n\r\n* Add thcikness to surface builder.\r\n\r\n* Surface builder update, Chemical only magpie descriptors added, pdb_core dataset added, zeopp tempfile bugfix.\r\n\r\n* Typo fix.\r\n\r\n* Add names to chem descs.\r\n\r\n* Lessen hermsolver pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* No DFT3D\r\n\r\n* Exclude dft_3d dataset for memory issue.\r\n\r\n* Update figshare test.\r\n\r\n* Update figshare test.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Add magpie.json.\r\n\r\n* Add magpie.json.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code.\r\n\r\n* JFF update.\r\n\r\n* Add JQE_TB3 and hMOF dataset.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Fix elastic tensor module.\r\n\r\n* Figshare update, docs db name update.\r\n\r\n* Substitutions.\r\n\r\n* Update figshare dft_3d, cfid_3d.\r\n\r\n* Docs data update.\r\n\r\n* Generate substitutions.\r\n\r\n* Lint fix.\r\n\r\n* Update DOS.\r\n\r\n* Update DOS.\r\n\r\n* Adding folders for nexus setup.\r\n\r\n* Update QMOF and hMOF info.\r\n\r\n* Fixing auto klength error.\r\n\r\n* Adding zeopp surface area.\r\n\r\n* Vacancy bug fix, added hmof to docs.\r\n\r\n* vacancy update.\r\n\r\n* QE inputs update.\r\n\r\n* Pyhon 3.9 test, added QE el-ph, VASP XANES, modified hmof db details.\r\n\r\n* Update Contribution.rst\r\n\r\n* Minor lint fix.\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Fix qiskit requirements.\r\n\r\n* Fix phonopy requirements.\r\n\r\n* Fix all requirements.\r\n\r\n* Fix phonopy requirements.\r\n\r\n* QE test.\r\n\r\n* QE test.\r\n\r\n* Update action_build.\r\n\r\n* Try other python versions.\r\n\r\n* Try other python versions.\r\n\r\n* README updates.\r\n\r\n* Adding nexus. (#197)\r\n\r\n* Develop (#196)\r\n\r\n* Image augmentation.\r\n\r\n* Augment images.\r\n\r\n* Augment images.\r\n\r\n* Specie update.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Update conf.py\r\n\r\n* Update conf.py\r\n\r\n* Multi-output graph bacthing.\r\n\r\n* Add EDOS dataset.\r\n\r\n* Temp.\r\n\r\n* Add circuit maker.\r\n\r\n* Add circuit maker.\r\n\r\n* NELECT update.\r\n\r\n* Version update, more DBs added.\r\n\r\n* Fix CHGCAR vasp.\r\n\r\n* Added volumetric reshape for CHGCAR.\r\n\r\n* Tmp\r\n\r\n* Tershoff Hamman update, specie update.\r\n\r\n* Add crop from center in STM.\r\n\r\n* Add Fourier transfor in STM.\r\n\r\n* Update STM pytest.\r\n\r\n* Add DPI to STM.\r\n\r\n* Zeo++ added, Atoms cif update, STM update, random vacancy maker added.\r\n\r\n* Atoms tempfile fix, Potcar from atoms module added.\r\n\r\n* Test for docs.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* Version update, COD DB, QM9 JCTC DB added.\r\n\r\n* Compostion bug fix, elemental descriptor added.\r\n\r\n* Develop (#186)\r\n\r\n* Update outputs.py\r\n\r\nI added the calculation of the Raman intensities inside parse_raman_dat\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update cfid.py\r\n\r\n* Delete __init__.py\r\n\r\n* stylecss added.\r\n\r\n* stylecss added.\r\n\r\n* Adding extra Makefile/\r\n\r\n* Remove examples from docs.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Tutorials update.\r\n\r\n* Tutorials docs update.\r\n\r\n* Docs update,pdb reader updated.\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Remove pytraj strong dependencies.\r\n\r\n* Update docs, Added PDBBind and HPOV datasets.\r\n\r\n* Docs update.\r\n\r\n* Add thcikness to surface builder.\r\n\r\n* Surface builder update, Chemical only magpie descriptors added, pdb_core dataset added, zeopp tempfile bugfix.\r\n\r\n* Typo fix.\r\n\r\n* Add names to chem descs.\r\n\r\n* Lessen hermsolver pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* No DFT3D\r\n\r\n* Exclude dft_3d dataset for memory issue.\r\n\r\n* Update figshare test.\r\n\r\n* Update figshare test.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Add magpie.json.\r\n\r\n* Add magpie.json.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code.\r\n\r\n* JFF update.\r\n\r\n* Add JQE_TB3 and hMOF dataset.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Fix elastic tensor module.\r\n\r\n* Figshare update, docs db name update.\r\n\r\n* Substitutions.\r\n\r\n* Update figshare dft_3d, cfid_3d.\r\n\r\n* Docs data update.\r\n\r\n* Generate substitutions.\r\n\r\n* Lint fix.\r\n\r\n* Update DOS.\r\n\r\n* Update DOS.\r\n\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\n\r\n* First input.\r\n\r\n* added black\r\n\r\n* Example folder.\r\n\r\nCo-authored-by: Kamal Choudhary <writetokamal.1989@gmail.com>\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\n\r\n* Revert back.\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Docs requirements update.\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update atoms.py\r\n\r\n* Fixe pbc in ase_to_Atoms.\r\n\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\nCo-authored-by: wines1 <74620550+wines1@users.noreply.github.com>\r\n\r\n* Add installation tests\r\n\r\n* Fix codestyle\r\n\r\n* Fix codestyle with black\r\n\r\n* Add docstrings\r\n\r\n* Fix pydocstyle error\r\n\r\n* Update __init__.py\r\n\r\n* Update __init__.py\r\n\r\nCo-authored-by: Kamal Choudhary <writetokamal.1989@gmail.com>\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\nCo-authored-by: wines1 <74620550+wines1@users.noreply.github.com>\r\n\r\n* Adding QE super.\r\n\r\n* Minor changes to QE module, atoms xyz fix.\r\n\r\n* Adding qe_tb info, and version update.\r\n\r\n* Update __init__.py\r\n\r\n* WIP super QE.\r\n\r\n* Working version of ScSi.\r\n\r\n* QE inputs and task update.\r\n\r\n* Add master super.\r\n\r\n* Add master super.\r\n\r\n* Lint fix.\r\n\r\n* Lint fix.\r\n\r\n* Minor fix.\r\n\r\n* ET update.\r\n\r\n* Fix ET test.\r\n\r\n* Update sanitize atoms.\r\n\r\n* Additonal checks on supercond.\r\n\r\n* Debye bug fix.\r\n\r\n* Pressure in QE Super.\r\n\r\n* Version fix, publication update, supercond workflow update.\r\n\r\n* Lint fix.\r\n\r\n* Tensorboard fix.\r\n\r\n* Tensorboard fix.\r\n\r\n* Tensorboard fix.\r\n\r\n* Melting temp fix.\r\n\r\n* Update vasp.py (#234)\r\n\r\n* Local tetra tmp.\r\n\r\n* Version update.\r\n\r\n* Lint fix.\r\n\r\n* HSE06\r\n\r\n* Tmp.\r\n\r\n* Vacancy update, Optimade structureand other minor lint updates.\r\n\r\n* STEM pytest fix.\r\n\r\n* Minor lint fix.\r\n\r\n* Fixed selectrive dynamics issue in Poscar, force reading for single atom system in Vasprun, np.array in core.graps, num_atoms for single atom systems in core.Atoms\r\n\r\n* Lint fix.\r\n\r\n* Added phononDos class.\r\n\r\n* fix pytorch UserWarning in build_undirected_edgedata() (#243)\r\n\r\nsite-packages/jarvis/core/graphs.py:158: UserWarning: Creating a tensor from a list of numpy.ndarrays is extremely slow. Please consider converting the list to a single numpy.ndarray with numpy.array() before converting to a tensor.\r\n  r = torch.tensor(r).type(torch.get_default_dtype())\r\n\r\n* Add PhaseDiagram.\r\n\r\n* Add PhaseDiagram.\r\n\r\n* PhaseDiagram update.\r\n\r\n* STM image pytest increase, requirements upgrade.\r\n\r\n* STM image pytest increase, requirements upgrade.\r\n\r\n* STM image pytest increase, requirements upgrade.\r\n\r\n* Compare atoms, get spg info directly from atoms.\r\n\r\n* Flake8 fix.\r\n\r\n* Update publications.rst\r\n\r\n* Update qiskit.\r\n\r\n* Update qiskit.\r\n\r\n* Update test_hermsolver.py\r\n\r\n* FIix qiskit DOS.\r\n\r\n* Update test_hermsolver.py\r\n\r\n* Fix linting.\r\n\r\n* Develop og (#257)\r\n\r\n* Added isotope scattering rate to phonon DOS analysis script.\r\n\r\n* Linting fix.\r\n\r\n* Linting fix.\r\n\r\n* Linting fix.\r\n\r\n* Add QE convergence.\r\n\r\n* Update converg.py.\r\n\r\n* Nexus.\r\n\r\n* Super with converg.\r\n\r\n* Super with converg.\r\n\r\n* SuperCon QE update.\r\n\r\n* Figshare DB update.\r\n\r\n* Figshare DB update.\r\n\r\n* Update alignn ff link.\r\n\r\n* Lint fix.\r\n\r\n* DB docs update.\r\n\r\n* Minor fixes: delete agg in figshare, add destination path in figshare data, dtype compatibility with new numpy.\r\n\r\n* Lint fix.\r\n\r\n* Supercon workflow fix.\r\n\r\n* Add extra db entires, fix chem in cfid_chem.\r\n\r\n* Version update.\r\n\r\n* Add figshare datasets.\r\n\r\n* Update databases.rst\r\n\r\n* codecov fix.\r\n\r\n* Version update.\r\n\r\n* Lint fix.\r\n\r\n* Add FigShare datasets, DOS in QE, Uncertainty.\r\n\r\n* Add python 3.9.\r\n\r\n* Create README.md\r\n\r\n* Update README.\r\n\r\n* Add README.md.\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_lint.yml\r\n\r\n* Allow md file, add mode databases.\r\n\r\n* Create NISTtheDocs2Death.yml\r\n\r\n* Allow md file, add mode databases.\r\n\r\n* Add publications.\r\n\r\n* Update publications.rst\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Create deploy_nist_pages.yml\r\n\r\n* Add mkdocs.\r\n\r\n* Update deploy_nist_pages.yml\r\n\r\n* Update md.\r\n\r\n* Update setup.py\r\n\r\n* Update readme.\r\n\r\n* Update setup.py\r\n\r\n* Remove absl.\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Update index.md\r\n\r\n* Update deploy_nist_pages.yml\r\n\r\n* Update index.rst\r\n\r\n* Add redirect.\r\n\r\n* Update action_build.yml\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Update setup.py\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Fix __repr__ for Atoms.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Fix requirements.\r\n\r\n* Fix requirements.\r\n\r\n* Fix requirements.\r\n\r\n* Fix requirements.\r\n\r\n* Use poscar write as string.\r\n\r\n* Use poscar write as string.\r\n\r\n* Use poscar write as string.\r\n\r\n* Update action_build.yml\r\n\r\n* Use poscar write as string.\r\n\r\n* Use poscar write as string.\r\n\r\n* Update action_build.yml\r\n\r\n* Use poscar write as string.\r\n\r\n* Use poscar write as string.\r\n\r\n* Delete NISTtheDocs2Death.yml\r\n\r\n* Delete action_lint.yml\r\n\r\n* Use poscar write as string.\r\n\r\n* Fix phonopy.\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Update databases.\r\n\r\n* Add eigs.\r\n\r\n* Add eigs.\r\n\r\n* Add eigs.\r\n\r\n* Fix STM test.\r\n\r\n* Delete .travis.yml\r\n\r\n* Update README.\r\n\r\n* Add python docs.\r\n\r\n* GA\r\n\r\n* Update action_build.yml\r\n\r\n* Atoms class update with props.\r\n\r\n* Atoms class update with props.\r\n\r\n* Delete .readthedocs.yaml\r\n\r\n* Update README.md\r\n\r\n* QEjob fix.\r\n\r\n* Chang poscar write.\r\n\r\n* Add check_polar update, locpot update.\r\n\r\n* Locpot pytest.\r\n\r\n* X locpot.\r\n\r\n* Lint.\r\n\r\n---------\r\n\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\nCo-authored-by: wines1 <74620550+wines1@users.noreply.github.com>\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: Saurav Maheshkar <sauravvmaheshkar@gmail.com>\r\nCo-authored-by: Janosh Riebesell <janosh.riebesell@gmail.com>\r\nCo-authored-by: Ramya Gurunathan <ramya1006@gmail.com>\r\n\r\n* Update tutorials.md\r\n\r\n---------\r\n\r\nCo-authored-by: Kamal Choudhary <writetokamal.1989@gmail.com>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\nCo-authored-by: wines1 <74620550+wines1@users.noreply.github.com>\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: Saurav Maheshkar <sauravvmaheshkar@gmail.com>\r\nCo-authored-by: Janosh Riebesell <janosh.riebesell@gmail.com>\r\nCo-authored-by: Ramya Gurunathan <ramya1006@gmail.com>\r\n\r\n* Qsiqskit dversion and CFID chemical feature doc issue.\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Update inputs.py\r\n\r\n* Update figshare.py\r\n\r\n* Update figshare.py\r\n\r\n* chore: update .gitignore to add pycharm .idea\r\n\r\n* improvements: clone method and remove multiple sites, including in place\r\n\r\n* tests: attempt adding tests for the new functionality\r\n\r\nnot sure how to run these - some documentation would be good to have in README.md\r\n\r\n* Flake8 fix.\r\n\r\n* Add pydantic.\r\n\r\n* wien2k fix.\r\n\r\n* Comment out qiskit related tests.\r\n\r\n* Fix OneHotEncoder.\r\n\r\n* Check conda\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Update docs.\r\n\r\n* Update index.md\r\n\r\n* Update index.md\r\n\r\n* Minor lint fix.\r\n\r\n* Update deploy_nist_pages.yml\r\n\r\n* fix: lint\r\n\r\n* Fix bug in the PR.\r\n\r\n---------\r\n\r\nCo-authored-by: knc6 <writetokamal.1989@gmail.com>\r\nCo-authored-by: wines1 <74620550+wines1@users.noreply.github.com>\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\nCo-authored-by: Saurav Maheshkar <sauravvmaheshkar@gmail.com>\r\nCo-authored-by: Janosh Riebesell <janosh.riebesell@gmail.com>\r\nCo-authored-by: Ramya Gurunathan <ramya1006@gmail.com>\r\nCo-authored-by: Sangjoon Bob Lee <bob@boblee.io>\r\n\r\n* Version update.\r\n\r\n* QE PSP url updae.\r\n\r\n* Remove mkdocs hard dependency.\r\n\r\n* Update lammps.\r\n\r\n* Lint fix.\r\n\r\n* Adding restapi.\r\n\r\n* Update super.py.\r\n\r\n* Add describer.\r\n\r\n* Add describer.\r\n\r\n* Add describer.\r\n\r\n* Update describe.\r\n\r\n* Lint fix.\r\n\r\n* Mineral name.\r\n\r\n* Add atoms update.\r\n\r\n* Add atoms update.\r\n\r\n* Update proto pytest.\r\n\r\n* Update atoms, old prototype back.\r\n\r\n* Update atoms, old prototype back.\r\n\r\n* Describe out.\r\n\r\n* Fix surface layers.\r\n\r\n* Make c surface an option.\r\n\r\n* Lint fix.\r\n\r\n* Verbose false.\r\n\r\n* Parse outcar.\r\n\r\n* Outputs fix.\r\n\r\n* Update OUTCAR parser.\r\n\r\n* Update OUTCAR parser.\r\n\r\n* Update OUTCAR parser.\r\n\r\n* Update atoms describer.\r\n\r\n* Update atoms describer.\r\n\r\n* Fix motif and composition.\r\n\r\n* Rotate.\r\n\r\n* Add additionals DBs.\r\n\r\n* PyTest fix.\r\n\r\n* DB update.\r\n\r\n* Lint fix.\r\n\r\n* Update tutorials.md\r\n\r\n* Update surface.py\r\n\r\n* Update figshare.py\r\n\r\n* Update setup.py\r\n\r\n* Make Spglib optional dependency.\r\n\r\n* Lint fix.\r\n\r\n---------\r\n\r\nCo-authored-by: Timur Bazhirov <timur@exabyte.io>\r\nCo-authored-by: wines1 <74620550+wines1@users.noreply.github.com>\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\nCo-authored-by: Saurav Maheshkar <sauravvmaheshkar@gmail.com>\r\nCo-authored-by: Janosh Riebesell <janosh.riebesell@gmail.com>\r\nCo-authored-by: Ramya Gurunathan <ramya1006@gmail.com>\r\nCo-authored-by: Sangjoon Bob Lee <bob@boblee.io>","shortMessageHtmlLink":"Develop (<a class=\"issue-link js-issue-link\" data-error-text=\"Failed to load title\" data-id=\"2485747026\" data-permission-text=\"Title is private\" data-url=\"https://github.com/usnistgov/jarvis/issues/325\" data-hovercard-type=\"pull_request\" data-hovercard-url=\"/usnistgov/jarvis/pull/325/hovercard\" 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Use `develop` branch for the PR. (#315)\r\n\r\n* Fix phonopy requirements.\r\n\r\n* Fix all requirements.\r\n\r\n* Fix phonopy requirements.\r\n\r\n* QE test.\r\n\r\n* QE test.\r\n\r\n* Update action_build.\r\n\r\n* Try other python versions.\r\n\r\n* Try other python versions.\r\n\r\n* README updates.\r\n\r\n* Adding nexus. (#197)\r\n\r\n* Develop (#196)\r\n\r\n* Image augmentation.\r\n\r\n* Augment images.\r\n\r\n* Augment images.\r\n\r\n* Specie update.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Update conf.py\r\n\r\n* Update conf.py\r\n\r\n* Multi-output graph bacthing.\r\n\r\n* Add EDOS dataset.\r\n\r\n* Temp.\r\n\r\n* Add circuit maker.\r\n\r\n* Add circuit maker.\r\n\r\n* NELECT update.\r\n\r\n* Version update, more DBs added.\r\n\r\n* Fix CHGCAR vasp.\r\n\r\n* Added volumetric reshape for CHGCAR.\r\n\r\n* Tmp\r\n\r\n* Tershoff Hamman update, specie update.\r\n\r\n* Add crop from center in STM.\r\n\r\n* Add Fourier transfor in STM.\r\n\r\n* Update STM pytest.\r\n\r\n* Add DPI to STM.\r\n\r\n* Zeo++ added, Atoms cif update, STM update, random vacancy maker added.\r\n\r\n* Atoms tempfile fix, Potcar from atoms module added.\r\n\r\n* Test for docs.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* Version update, COD DB, QM9 JCTC DB added.\r\n\r\n* Compostion bug fix, elemental descriptor added.\r\n\r\n* Develop (#186)\r\n\r\n* Update outputs.py\r\n\r\nI added the calculation of the Raman intensities inside parse_raman_dat\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update cfid.py\r\n\r\n* Delete __init__.py\r\n\r\n* stylecss added.\r\n\r\n* stylecss added.\r\n\r\n* Adding extra Makefile/\r\n\r\n* Remove examples from docs.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Tutorials update.\r\n\r\n* Tutorials docs update.\r\n\r\n* Docs update,pdb reader updated.\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Remove pytraj strong dependencies.\r\n\r\n* Update docs, Added PDBBind and HPOV datasets.\r\n\r\n* Docs update.\r\n\r\n* Add thcikness to surface builder.\r\n\r\n* Surface builder update, Chemical only magpie descriptors added, pdb_core dataset added, zeopp tempfile bugfix.\r\n\r\n* Typo fix.\r\n\r\n* Add names to chem descs.\r\n\r\n* Lessen hermsolver pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* No DFT3D\r\n\r\n* Exclude dft_3d dataset for memory issue.\r\n\r\n* Update figshare test.\r\n\r\n* Update figshare test.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Add magpie.json.\r\n\r\n* Add magpie.json.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code.\r\n\r\n* JFF update.\r\n\r\n* Add JQE_TB3 and hMOF dataset.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Fix elastic tensor module.\r\n\r\n* Figshare update, docs db name update.\r\n\r\n* Substitutions.\r\n\r\n* Update figshare dft_3d, cfid_3d.\r\n\r\n* Docs data update.\r\n\r\n* Generate substitutions.\r\n\r\n* Lint fix.\r\n\r\n* Update DOS.\r\n\r\n* Update DOS.\r\n\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\n\r\n* First input.\r\n\r\n* added black\r\n\r\n* Example folder.\r\n\r\nCo-authored-by: Kamal Choudhary <writetokamal.1989@gmail.com>\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\n\r\n* Revert back.\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Docs requirements update.\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update atoms.py\r\n\r\n* Fixe pbc in ase_to_Atoms.\r\n\r\n* Add installation tests (#214)\r\n\r\n* QE inputs, XANES, GHAction updates. (#210)\r\n\r\n* Image augmentation.\r\n\r\n* Augment images.\r\n\r\n* Augment images.\r\n\r\n* Specie update.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Update conf.py\r\n\r\n* Update conf.py\r\n\r\n* Multi-output graph bacthing.\r\n\r\n* Add EDOS dataset.\r\n\r\n* Temp.\r\n\r\n* Add circuit maker.\r\n\r\n* Add circuit maker.\r\n\r\n* NELECT update.\r\n\r\n* Version update, more DBs added.\r\n\r\n* Fix CHGCAR vasp.\r\n\r\n* Added volumetric reshape for CHGCAR.\r\n\r\n* Tmp\r\n\r\n* Tershoff Hamman update, specie update.\r\n\r\n* Add crop from center in STM.\r\n\r\n* Add Fourier transfor in STM.\r\n\r\n* Update STM pytest.\r\n\r\n* Add DPI to STM.\r\n\r\n* Zeo++ added, Atoms cif update, STM update, random vacancy maker added.\r\n\r\n* Atoms tempfile fix, Potcar from atoms module added.\r\n\r\n* Test for docs.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* Version update, COD DB, QM9 JCTC DB added.\r\n\r\n* Compostion bug fix, elemental descriptor added.\r\n\r\n* Develop (#186)\r\n\r\n* Update outputs.py\r\n\r\nI added the calculation of the Raman intensities inside parse_raman_dat\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update cfid.py\r\n\r\n* Delete __init__.py\r\n\r\n* stylecss added.\r\n\r\n* stylecss added.\r\n\r\n* Adding extra Makefile/\r\n\r\n* Remove examples from docs.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Tutorials update.\r\n\r\n* Tutorials docs update.\r\n\r\n* Docs update,pdb reader updated.\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Remove pytraj strong dependencies.\r\n\r\n* Update docs, Added PDBBind and HPOV datasets.\r\n\r\n* Docs update.\r\n\r\n* Add thcikness to surface builder.\r\n\r\n* Surface builder update, Chemical only magpie descriptors added, pdb_core dataset added, zeopp tempfile bugfix.\r\n\r\n* Typo fix.\r\n\r\n* Add names to chem descs.\r\n\r\n* Lessen hermsolver pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* No DFT3D\r\n\r\n* Exclude dft_3d dataset for memory issue.\r\n\r\n* Update figshare test.\r\n\r\n* Update figshare test.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Add magpie.json.\r\n\r\n* Add magpie.json.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code.\r\n\r\n* JFF update.\r\n\r\n* Add JQE_TB3 and hMOF dataset.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Fix elastic tensor module.\r\n\r\n* Figshare update, docs db name update.\r\n\r\n* Substitutions.\r\n\r\n* Update figshare dft_3d, cfid_3d.\r\n\r\n* Docs data update.\r\n\r\n* Generate substitutions.\r\n\r\n* Lint fix.\r\n\r\n* Update DOS.\r\n\r\n* Update DOS.\r\n\r\n* Adding folders for nexus setup.\r\n\r\n* Update QMOF and hMOF info.\r\n\r\n* Fixing auto klength error.\r\n\r\n* Adding zeopp surface area.\r\n\r\n* Vacancy bug fix, added hmof to docs.\r\n\r\n* vacancy update.\r\n\r\n* QE inputs update.\r\n\r\n* Pyhon 3.9 test, added QE el-ph, VASP XANES, modified hmof db details.\r\n\r\n* Update Contribution.rst\r\n\r\n* Minor lint fix.\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Fix qiskit requirements.\r\n\r\n* Fix phonopy requirements.\r\n\r\n* Fix all requirements.\r\n\r\n* Fix phonopy requirements.\r\n\r\n* QE test.\r\n\r\n* QE test.\r\n\r\n* Update action_build.\r\n\r\n* Try other python versions.\r\n\r\n* Try other python versions.\r\n\r\n* README updates.\r\n\r\n* Adding nexus. (#197)\r\n\r\n* Develop (#196)\r\n\r\n* Image augmentation.\r\n\r\n* Augment images.\r\n\r\n* Augment images.\r\n\r\n* Specie update.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Update conf.py\r\n\r\n* Update conf.py\r\n\r\n* Multi-output graph bacthing.\r\n\r\n* Add EDOS dataset.\r\n\r\n* Temp.\r\n\r\n* Add circuit maker.\r\n\r\n* Add circuit maker.\r\n\r\n* NELECT update.\r\n\r\n* Version update, more DBs added.\r\n\r\n* Fix CHGCAR vasp.\r\n\r\n* Added volumetric reshape for CHGCAR.\r\n\r\n* Tmp\r\n\r\n* Tershoff Hamman update, specie update.\r\n\r\n* Add crop from center in STM.\r\n\r\n* Add Fourier transfor in STM.\r\n\r\n* Update STM pytest.\r\n\r\n* Add DPI to STM.\r\n\r\n* Zeo++ added, Atoms cif update, STM update, random vacancy maker added.\r\n\r\n* Atoms tempfile fix, Potcar from atoms module added.\r\n\r\n* Test for docs.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* Version update, COD DB, QM9 JCTC DB added.\r\n\r\n* Compostion bug fix, elemental descriptor added.\r\n\r\n* Develop (#186)\r\n\r\n* Update outputs.py\r\n\r\nI added the calculation of the Raman intensities inside parse_raman_dat\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update cfid.py\r\n\r\n* Delete __init__.py\r\n\r\n* stylecss added.\r\n\r\n* stylecss added.\r\n\r\n* Adding extra Makefile/\r\n\r\n* Remove examples from docs.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Tutorials update.\r\n\r\n* Tutorials docs update.\r\n\r\n* Docs update,pdb reader updated.\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Remove pytraj strong dependencies.\r\n\r\n* Update docs, Added PDBBind and HPOV datasets.\r\n\r\n* Docs update.\r\n\r\n* Add thcikness to surface builder.\r\n\r\n* Surface builder update, Chemical only magpie descriptors added, pdb_core dataset added, zeopp tempfile bugfix.\r\n\r\n* Typo fix.\r\n\r\n* Add names to chem descs.\r\n\r\n* Lessen hermsolver pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* No DFT3D\r\n\r\n* Exclude dft_3d dataset for memory issue.\r\n\r\n* Update figshare test.\r\n\r\n* Update figshare test.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Add magpie.json.\r\n\r\n* Add magpie.json.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code.\r\n\r\n* JFF update.\r\n\r\n* Add JQE_TB3 and hMOF dataset.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Fix elastic tensor module.\r\n\r\n* Figshare update, docs db name update.\r\n\r\n* Substitutions.\r\n\r\n* Update figshare dft_3d, cfid_3d.\r\n\r\n* Docs data update.\r\n\r\n* Generate substitutions.\r\n\r\n* Lint fix.\r\n\r\n* Update DOS.\r\n\r\n* Update DOS.\r\n\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\n\r\n* First input.\r\n\r\n* added black\r\n\r\n* Example folder.\r\n\r\nCo-authored-by: Kamal Choudhary <writetokamal.1989@gmail.com>\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\n\r\n* Revert back.\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Docs requirements update.\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update atoms.py\r\n\r\n* Fixe pbc in ase_to_Atoms.\r\n\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\nCo-authored-by: wines1 <74620550+wines1@users.noreply.github.com>\r\n\r\n* Add installation tests\r\n\r\n* Fix codestyle\r\n\r\n* Fix codestyle with black\r\n\r\n* Add docstrings\r\n\r\n* Fix pydocstyle error\r\n\r\n* Update __init__.py\r\n\r\n* Update __init__.py\r\n\r\nCo-authored-by: Kamal Choudhary <writetokamal.1989@gmail.com>\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\nCo-authored-by: wines1 <74620550+wines1@users.noreply.github.com>\r\n\r\n* Adding QE super.\r\n\r\n* Minor changes to QE module, atoms xyz fix.\r\n\r\n* Adding qe_tb info, and version update.\r\n\r\n* Update __init__.py\r\n\r\n* WIP super QE.\r\n\r\n* Working version of ScSi.\r\n\r\n* QE inputs and task update.\r\n\r\n* Add master super.\r\n\r\n* Add master super.\r\n\r\n* Lint fix.\r\n\r\n* Lint fix.\r\n\r\n* Minor fix.\r\n\r\n* ET update.\r\n\r\n* Fix ET test.\r\n\r\n* Update sanitize atoms.\r\n\r\n* Additonal checks on supercond.\r\n\r\n* Debye bug fix.\r\n\r\n* Pressure in QE Super.\r\n\r\n* Version fix, publication update, supercond workflow update.\r\n\r\n* Lint fix.\r\n\r\n* Tensorboard fix.\r\n\r\n* Tensorboard fix.\r\n\r\n* Tensorboard fix.\r\n\r\n* Melting temp fix.\r\n\r\n* Update vasp.py (#234)\r\n\r\n* Local tetra tmp.\r\n\r\n* Version update.\r\n\r\n* Lint fix.\r\n\r\n* HSE06\r\n\r\n* Tmp.\r\n\r\n* Vacancy update, Optimade structureand other minor lint updates.\r\n\r\n* STEM pytest fix.\r\n\r\n* Minor lint fix.\r\n\r\n* Fixed selectrive dynamics issue in Poscar, force reading for single atom system in Vasprun, np.array in core.graps, num_atoms for single atom systems in core.Atoms\r\n\r\n* Lint fix.\r\n\r\n* Added phononDos class.\r\n\r\n* fix pytorch UserWarning in build_undirected_edgedata() (#243)\r\n\r\nsite-packages/jarvis/core/graphs.py:158: UserWarning: Creating a tensor from a list of numpy.ndarrays is extremely slow. Please consider converting the list to a single numpy.ndarray with numpy.array() before converting to a tensor.\r\n  r = torch.tensor(r).type(torch.get_default_dtype())\r\n\r\n* Add PhaseDiagram.\r\n\r\n* Add PhaseDiagram.\r\n\r\n* PhaseDiagram update.\r\n\r\n* STM image pytest increase, requirements upgrade.\r\n\r\n* STM image pytest increase, requirements upgrade.\r\n\r\n* STM image pytest increase, requirements upgrade.\r\n\r\n* Compare atoms, get spg info directly from atoms.\r\n\r\n* Flake8 fix.\r\n\r\n* Update publications.rst\r\n\r\n* Update qiskit.\r\n\r\n* Update qiskit.\r\n\r\n* Update test_hermsolver.py\r\n\r\n* FIix qiskit DOS.\r\n\r\n* Update test_hermsolver.py\r\n\r\n* Fix linting.\r\n\r\n* Develop og (#257)\r\n\r\n* Added isotope scattering rate to phonon DOS analysis script.\r\n\r\n* Linting fix.\r\n\r\n* Linting fix.\r\n\r\n* Linting fix.\r\n\r\n* Add QE convergence.\r\n\r\n* Update converg.py.\r\n\r\n* Nexus.\r\n\r\n* Super with converg.\r\n\r\n* Super with converg.\r\n\r\n* SuperCon QE update.\r\n\r\n* Figshare DB update.\r\n\r\n* Figshare DB update.\r\n\r\n* Update alignn ff link.\r\n\r\n* Lint fix.\r\n\r\n* DB docs update.\r\n\r\n* Minor fixes: delete agg in figshare, add destination path in figshare data, dtype compatibility with new numpy.\r\n\r\n* Lint fix.\r\n\r\n* Supercon workflow fix.\r\n\r\n* Add extra db entires, fix chem in cfid_chem.\r\n\r\n* Version update.\r\n\r\n* Add figshare datasets.\r\n\r\n* Update databases.rst\r\n\r\n* codecov fix.\r\n\r\n* Version update.\r\n\r\n* Lint fix.\r\n\r\n* Add FigShare datasets, DOS in QE, Uncertainty.\r\n\r\n* Add python 3.9.\r\n\r\n* Create README.md\r\n\r\n* Update README.\r\n\r\n* Add README.md.\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_lint.yml\r\n\r\n* Allow md file, add mode databases.\r\n\r\n* Create NISTtheDocs2Death.yml\r\n\r\n* Allow md file, add mode databases.\r\n\r\n* Add publications.\r\n\r\n* Update publications.rst\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Create deploy_nist_pages.yml\r\n\r\n* Add mkdocs.\r\n\r\n* Update deploy_nist_pages.yml\r\n\r\n* Update md.\r\n\r\n* Update setup.py\r\n\r\n* Update readme.\r\n\r\n* Update setup.py\r\n\r\n* Remove absl.\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Update index.md\r\n\r\n* Update deploy_nist_pages.yml\r\n\r\n* Update index.rst\r\n\r\n* Add redirect.\r\n\r\n* Update action_build.yml\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Update setup.py\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Fix __repr__ for Atoms.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Fix requirements.\r\n\r\n* Fix requirements.\r\n\r\n* Fix requirements.\r\n\r\n* Fix requirements.\r\n\r\n* Use poscar write as string.\r\n\r\n* Use poscar write as string.\r\n\r\n* Use poscar write as string.\r\n\r\n* Update action_build.yml\r\n\r\n* Use poscar write as string.\r\n\r\n* Use poscar write as string.\r\n\r\n* Update action_build.yml\r\n\r\n* Use poscar write as string.\r\n\r\n* Use poscar write as string.\r\n\r\n* Delete NISTtheDocs2Death.yml\r\n\r\n* Delete action_lint.yml\r\n\r\n* Use poscar write as string.\r\n\r\n* Fix phonopy.\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Update databases.\r\n\r\n* Add eigs.\r\n\r\n* Add eigs.\r\n\r\n* Add eigs.\r\n\r\n* Fix STM test.\r\n\r\n* Delete .travis.yml\r\n\r\n* Update README.\r\n\r\n* Add python docs.\r\n\r\n* GA\r\n\r\n* Update action_build.yml\r\n\r\n* Atoms class update with props.\r\n\r\n* Atoms class update with props.\r\n\r\n* Delete .readthedocs.yaml\r\n\r\n* Update README.md\r\n\r\n* QEjob fix.\r\n\r\n* Chang poscar write.\r\n\r\n* Add check_polar update, locpot update.\r\n\r\n* Locpot pytest.\r\n\r\n* X locpot.\r\n\r\n* Lint.\r\n\r\n* Update figshare.py\r\n\r\n* Update tutorials.md for get_chem_only_descriptors (#309)\r\n\r\n* Develop (#308)\r\n\r\n* Exclude db from coverage.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Add magpie.json.\r\n\r\n* Add magpie.json.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code.\r\n\r\n* JFF update.\r\n\r\n* Add JQE_TB3 and hMOF dataset.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Fix elastic tensor module.\r\n\r\n* Figshare update, docs db name update.\r\n\r\n* Substitutions.\r\n\r\n* Update figshare dft_3d, cfid_3d.\r\n\r\n* Docs data update.\r\n\r\n* Generate substitutions.\r\n\r\n* Lint fix.\r\n\r\n* Update DOS.\r\n\r\n* Update DOS.\r\n\r\n* Adding folders for nexus setup.\r\n\r\n* Update QMOF and hMOF info.\r\n\r\n* Fixing auto klength error.\r\n\r\n* Adding zeopp surface area.\r\n\r\n* Vacancy bug fix, added hmof to docs.\r\n\r\n* vacancy update.\r\n\r\n* QE inputs update.\r\n\r\n* Pyhon 3.9 test, added QE el-ph, VASP XANES, modified hmof db details.\r\n\r\n* Update Contribution.rst\r\n\r\n* Minor lint fix.\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Fix qiskit requirements.\r\n\r\n* Fix phonopy requirements.\r\n\r\n* Fix all requirements.\r\n\r\n* Fix phonopy requirements.\r\n\r\n* QE test.\r\n\r\n* QE test.\r\n\r\n* Update action_build.\r\n\r\n* Try other python versions.\r\n\r\n* Try other python versions.\r\n\r\n* README updates.\r\n\r\n* Adding nexus. (#197)\r\n\r\n* Develop (#196)\r\n\r\n* Image augmentation.\r\n\r\n* Augment images.\r\n\r\n* Augment images.\r\n\r\n* Specie update.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Update conf.py\r\n\r\n* Update conf.py\r\n\r\n* Multi-output graph bacthing.\r\n\r\n* Add EDOS dataset.\r\n\r\n* Temp.\r\n\r\n* Add circuit maker.\r\n\r\n* Add circuit maker.\r\n\r\n* NELECT update.\r\n\r\n* Version update, more DBs added.\r\n\r\n* Fix CHGCAR vasp.\r\n\r\n* Added volumetric reshape for CHGCAR.\r\n\r\n* Tmp\r\n\r\n* Tershoff Hamman update, specie update.\r\n\r\n* Add crop from center in STM.\r\n\r\n* Add Fourier transfor in STM.\r\n\r\n* Update STM pytest.\r\n\r\n* Add DPI to STM.\r\n\r\n* Zeo++ added, Atoms cif update, STM update, random vacancy maker added.\r\n\r\n* Atoms tempfile fix, Potcar from atoms module added.\r\n\r\n* Test for docs.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* Version update, COD DB, QM9 JCTC DB added.\r\n\r\n* Compostion bug fix, elemental descriptor added.\r\n\r\n* Develop (#186)\r\n\r\n* Update outputs.py\r\n\r\nI added the calculation of the Raman intensities inside parse_raman_dat\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update cfid.py\r\n\r\n* Delete __init__.py\r\n\r\n* stylecss added.\r\n\r\n* stylecss added.\r\n\r\n* Adding extra Makefile/\r\n\r\n* Remove examples from docs.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Tutorials update.\r\n\r\n* Tutorials docs update.\r\n\r\n* Docs update,pdb reader updated.\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Remove pytraj strong dependencies.\r\n\r\n* Update docs, Added PDBBind and HPOV datasets.\r\n\r\n* Docs update.\r\n\r\n* Add thcikness to surface builder.\r\n\r\n* Surface builder update, Chemical only magpie descriptors added, pdb_core dataset added, zeopp tempfile bugfix.\r\n\r\n* Typo fix.\r\n\r\n* Add names to chem descs.\r\n\r\n* Lessen hermsolver pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* No DFT3D\r\n\r\n* Exclude dft_3d dataset for memory issue.\r\n\r\n* Update figshare test.\r\n\r\n* Update figshare test.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Add magpie.json.\r\n\r\n* Add magpie.json.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code.\r\n\r\n* JFF update.\r\n\r\n* Add JQE_TB3 and hMOF dataset.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Fix elastic tensor module.\r\n\r\n* Figshare update, docs db name update.\r\n\r\n* Substitutions.\r\n\r\n* Update figshare dft_3d, cfid_3d.\r\n\r\n* Docs data update.\r\n\r\n* Generate substitutions.\r\n\r\n* Lint fix.\r\n\r\n* Update DOS.\r\n\r\n* Update DOS.\r\n\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\n\r\n* First input.\r\n\r\n* added black\r\n\r\n* Example folder.\r\n\r\nCo-authored-by: Kamal Choudhary <writetokamal.1989@gmail.com>\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\n\r\n* Revert back.\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Docs requirements update.\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update atoms.py\r\n\r\n* Fixe pbc in ase_to_Atoms.\r\n\r\n* Add installation tests (#214)\r\n\r\n* QE inputs, XANES, GHAction updates. (#210)\r\n\r\n* Image augmentation.\r\n\r\n* Augment images.\r\n\r\n* Augment images.\r\n\r\n* Specie update.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Update conf.py\r\n\r\n* Update conf.py\r\n\r\n* Multi-output graph bacthing.\r\n\r\n* Add EDOS dataset.\r\n\r\n* Temp.\r\n\r\n* Add circuit maker.\r\n\r\n* Add circuit maker.\r\n\r\n* NELECT update.\r\n\r\n* Version update, more DBs added.\r\n\r\n* Fix CHGCAR vasp.\r\n\r\n* Added volumetric reshape for CHGCAR.\r\n\r\n* Tmp\r\n\r\n* Tershoff Hamman update, specie update.\r\n\r\n* Add crop from center in STM.\r\n\r\n* Add Fourier transfor in STM.\r\n\r\n* Update STM pytest.\r\n\r\n* Add DPI to STM.\r\n\r\n* Zeo++ added, Atoms cif update, STM update, random vacancy maker added.\r\n\r\n* Atoms tempfile fix, Potcar from atoms module added.\r\n\r\n* Test for docs.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* Version update, COD DB, QM9 JCTC DB added.\r\n\r\n* Compostion bug fix, elemental descriptor added.\r\n\r\n* Develop (#186)\r\n\r\n* Update outputs.py\r\n\r\nI added the calculation of the Raman intensities inside parse_raman_dat\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update cfid.py\r\n\r\n* Delete __init__.py\r\n\r\n* stylecss added.\r\n\r\n* stylecss added.\r\n\r\n* Adding extra Makefile/\r\n\r\n* Remove examples from docs.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Tutorials update.\r\n\r\n* Tutorials docs update.\r\n\r\n* Docs update,pdb reader updated.\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Remove pytraj strong dependencies.\r\n\r\n* Update docs, Added PDBBind and HPOV datasets.\r\n\r\n* Docs update.\r\n\r\n* Add thcikness to surface builder.\r\n\r\n* Surface builder update, Chemical only magpie descriptors added, pdb_core dataset added, zeopp tempfile bugfix.\r\n\r\n* Typo fix.\r\n\r\n* Add names to chem descs.\r\n\r\n* Lessen hermsolver pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* No DFT3D\r\n\r\n* Exclude dft_3d dataset for memory issue.\r\n\r\n* Update figshare test.\r\n\r\n* Update figshare test.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Add magpie.json.\r\n\r\n* Add magpie.json.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code.\r\n\r\n* JFF update.\r\n\r\n* Add JQE_TB3 and hMOF dataset.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Fix elastic tensor module.\r\n\r\n* Figshare update, docs db name update.\r\n\r\n* Substitutions.\r\n\r\n* Update figshare dft_3d, cfid_3d.\r\n\r\n* Docs data update.\r\n\r\n* Generate substitutions.\r\n\r\n* Lint fix.\r\n\r\n* Update DOS.\r\n\r\n* Update DOS.\r\n\r\n* Adding folders for nexus setup.\r\n\r\n* Update QMOF and hMOF info.\r\n\r\n* Fixing auto klength error.\r\n\r\n* Adding zeopp surface area.\r\n\r\n* Vacancy bug fix, added hmof to docs.\r\n\r\n* vacancy update.\r\n\r\n* QE inputs update.\r\n\r\n* Pyhon 3.9 test, added QE el-ph, VASP XANES, modified hmof db details.\r\n\r\n* Update Contribution.rst\r\n\r\n* Minor lint fix.\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Fix qiskit requirements.\r\n\r\n* Fix phonopy requirements.\r\n\r\n* Fix all requirements.\r\n\r\n* Fix phonopy requirements.\r\n\r\n* QE test.\r\n\r\n* QE test.\r\n\r\n* Update action_build.\r\n\r\n* Try other python versions.\r\n\r\n* Try other python versions.\r\n\r\n* README updates.\r\n\r\n* Adding nexus. (#197)\r\n\r\n* Develop (#196)\r\n\r\n* Image augmentation.\r\n\r\n* Augment images.\r\n\r\n* Augment images.\r\n\r\n* Specie update.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Add Latt2D, STM image (b-1) fix, image augmentation fix.\r\n\r\n* Update conf.py\r\n\r\n* Update conf.py\r\n\r\n* Multi-output graph bacthing.\r\n\r\n* Add EDOS dataset.\r\n\r\n* Temp.\r\n\r\n* Add circuit maker.\r\n\r\n* Add circuit maker.\r\n\r\n* NELECT update.\r\n\r\n* Version update, more DBs added.\r\n\r\n* Fix CHGCAR vasp.\r\n\r\n* Added volumetric reshape for CHGCAR.\r\n\r\n* Tmp\r\n\r\n* Tershoff Hamman update, specie update.\r\n\r\n* Add crop from center in STM.\r\n\r\n* Add Fourier transfor in STM.\r\n\r\n* Update STM pytest.\r\n\r\n* Add DPI to STM.\r\n\r\n* Zeo++ added, Atoms cif update, STM update, random vacancy maker added.\r\n\r\n* Atoms tempfile fix, Potcar from atoms module added.\r\n\r\n* Test for docs.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* C2DB link update, docs Atoms update.\r\n\r\n* Version update, COD DB, QM9 JCTC DB added.\r\n\r\n* Compostion bug fix, elemental descriptor added.\r\n\r\n* Develop (#186)\r\n\r\n* Update outputs.py\r\n\r\nI added the calculation of the Raman intensities inside parse_raman_dat\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update outputs.py\r\n\r\n* Update cfid.py\r\n\r\n* Delete __init__.py\r\n\r\n* stylecss added.\r\n\r\n* stylecss added.\r\n\r\n* Adding extra Makefile/\r\n\r\n* Remove examples from docs.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Docs update.\r\n\r\n* Tutorials update.\r\n\r\n* Tutorials docs update.\r\n\r\n* Docs update,pdb reader updated.\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Remove pytraj strong dependencies.\r\n\r\n* Update docs, Added PDBBind and HPOV datasets.\r\n\r\n* Docs update.\r\n\r\n* Add thcikness to surface builder.\r\n\r\n* Surface builder update, Chemical only magpie descriptors added, pdb_core dataset added, zeopp tempfile bugfix.\r\n\r\n* Typo fix.\r\n\r\n* Add names to chem descs.\r\n\r\n* Lessen hermsolver pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* Reduced pytest.\r\n\r\n* No DFT3D\r\n\r\n* Exclude dft_3d dataset for memory issue.\r\n\r\n* Update figshare test.\r\n\r\n* Update figshare test.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Exclude db from coverage.\r\n\r\n* Add magpie.json.\r\n\r\n* Add magpie.json.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Wien2k bands bug fix.\r\n\r\n* Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code.\r\n\r\n* JFF update.\r\n\r\n* Add JQE_TB3 and hMOF dataset.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Update LAMMPS module.\r\n\r\n* Fix elastic tensor module.\r\n\r\n* Figshare update, docs db name update.\r\n\r\n* Substitutions.\r\n\r\n* Update figshare dft_3d, cfid_3d.\r\n\r\n* Docs data update.\r\n\r\n* Generate substitutions.\r\n\r\n* Lint fix.\r\n\r\n* Update DOS.\r\n\r\n* Update DOS.\r\n\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\n\r\n* First input.\r\n\r\n* added black\r\n\r\n* Example folder.\r\n\r\nCo-authored-by: Kamal Choudhary <writetokamal.1989@gmail.com>\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\n\r\n* Revert back.\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Docs requirements update.\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update .readthedocs.yaml\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update atoms.py\r\n\r\n* Fixe pbc in ase_to_Atoms.\r\n\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\nCo-authored-by: wines1 <74620550+wines1@users.noreply.github.com>\r\n\r\n* Add installation tests\r\n\r\n* Fix codestyle\r\n\r\n* Fix codestyle with black\r\n\r\n* Add docstrings\r\n\r\n* Fix pydocstyle error\r\n\r\n* Update __init__.py\r\n\r\n* Update __init__.py\r\n\r\nCo-authored-by: Kamal Choudhary <writetokamal.1989@gmail.com>\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\nCo-authored-by: wines1 <74620550+wines1@users.noreply.github.com>\r\n\r\n* Adding QE super.\r\n\r\n* Minor changes to QE module, atoms xyz fix.\r\n\r\n* Adding qe_tb info, and version update.\r\n\r\n* Update __init__.py\r\n\r\n* WIP super QE.\r\n\r\n* Working version of ScSi.\r\n\r\n* QE inputs and task update.\r\n\r\n* Add master super.\r\n\r\n* Add master super.\r\n\r\n* Lint fix.\r\n\r\n* Lint fix.\r\n\r\n* Minor fix.\r\n\r\n* ET update.\r\n\r\n* Fix ET test.\r\n\r\n* Update sanitize atoms.\r\n\r\n* Additonal checks on supercond.\r\n\r\n* Debye bug fix.\r\n\r\n* Pressure in QE Super.\r\n\r\n* Version fix, publication update, supercond workflow update.\r\n\r\n* Lint fix.\r\n\r\n* Tensorboard fix.\r\n\r\n* Tensorboard fix.\r\n\r\n* Tensorboard fix.\r\n\r\n* Melting temp fix.\r\n\r\n* Update vasp.py (#234)\r\n\r\n* Local tetra tmp.\r\n\r\n* Version update.\r\n\r\n* Lint fix.\r\n\r\n* HSE06\r\n\r\n* Tmp.\r\n\r\n* Vacancy update, Optimade structureand other minor lint updates.\r\n\r\n* STEM pytest fix.\r\n\r\n* Minor lint fix.\r\n\r\n* Fixed selectrive dynamics issue in Poscar, force reading for single atom system in Vasprun, np.array in core.graps, num_atoms for single atom systems in core.Atoms\r\n\r\n* Lint fix.\r\n\r\n* Added phononDos class.\r\n\r\n* fix pytorch UserWarning in build_undirected_edgedata() (#243)\r\n\r\nsite-packages/jarvis/core/graphs.py:158: UserWarning: Creating a tensor from a list of numpy.ndarrays is extremely slow. Please consider converting the list to a single numpy.ndarray with numpy.array() before converting to a tensor.\r\n  r = torch.tensor(r).type(torch.get_default_dtype())\r\n\r\n* Add PhaseDiagram.\r\n\r\n* Add PhaseDiagram.\r\n\r\n* PhaseDiagram update.\r\n\r\n* STM image pytest increase, requirements upgrade.\r\n\r\n* STM image pytest increase, requirements upgrade.\r\n\r\n* STM image pytest increase, requirements upgrade.\r\n\r\n* Compare atoms, get spg info directly from atoms.\r\n\r\n* Flake8 fix.\r\n\r\n* Update publications.rst\r\n\r\n* Update qiskit.\r\n\r\n* Update qiskit.\r\n\r\n* Update test_hermsolver.py\r\n\r\n* FIix qiskit DOS.\r\n\r\n* Update test_hermsolver.py\r\n\r\n* Fix linting.\r\n\r\n* Develop og (#257)\r\n\r\n* Added isotope scattering rate to phonon DOS analysis script.\r\n\r\n* Linting fix.\r\n\r\n* Linting fix.\r\n\r\n* Linting fix.\r\n\r\n* Add QE convergence.\r\n\r\n* Update converg.py.\r\n\r\n* Nexus.\r\n\r\n* Super with converg.\r\n\r\n* Super with converg.\r\n\r\n* SuperCon QE update.\r\n\r\n* Figshare DB update.\r\n\r\n* Figshare DB update.\r\n\r\n* Update alignn ff link.\r\n\r\n* Lint fix.\r\n\r\n* DB docs update.\r\n\r\n* Minor fixes: delete agg in figshare, add destination path in figshare data, dtype compatibility with new numpy.\r\n\r\n* Lint fix.\r\n\r\n* Supercon workflow fix.\r\n\r\n* Add extra db entires, fix chem in cfid_chem.\r\n\r\n* Version update.\r\n\r\n* Add figshare datasets.\r\n\r\n* Update databases.rst\r\n\r\n* codecov fix.\r\n\r\n* Version update.\r\n\r\n* Lint fix.\r\n\r\n* Add FigShare datasets, DOS in QE, Uncertainty.\r\n\r\n* Add python 3.9.\r\n\r\n* Create README.md\r\n\r\n* Update README.\r\n\r\n* Add README.md.\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_lint.yml\r\n\r\n* Allow md file, add mode databases.\r\n\r\n* Create NISTtheDocs2Death.yml\r\n\r\n* Allow md file, add mode databases.\r\n\r\n* Add publications.\r\n\r\n* Update publications.rst\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Update requirements.txt\r\n\r\n* Create deploy_nist_pages.yml\r\n\r\n* Add mkdocs.\r\n\r\n* Update deploy_nist_pages.yml\r\n\r\n* Update md.\r\n\r\n* Update setup.py\r\n\r\n* Update readme.\r\n\r\n* Update setup.py\r\n\r\n* Remove absl.\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Update index.md\r\n\r\n* Update deploy_nist_pages.yml\r\n\r\n* Update index.rst\r\n\r\n* Add redirect.\r\n\r\n* Update action_build.yml\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Update setup.py\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Fix __repr__ for Atoms.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Update requirements.\r\n\r\n* Fix requirements.\r\n\r\n* Fix requirements.\r\n\r\n* Fix requirements.\r\n\r\n* Fix requirements.\r\n\r\n* Use poscar write as string.\r\n\r\n* Use poscar write as string.\r\n\r\n* Use poscar write as string.\r\n\r\n* Update action_build.yml\r\n\r\n* Use poscar write as string.\r\n\r\n* Use poscar write as string.\r\n\r\n* Update action_build.yml\r\n\r\n* Use poscar write as string.\r\n\r\n* Use poscar write as string.\r\n\r\n* Delete NISTtheDocs2Death.yml\r\n\r\n* Delete action_lint.yml\r\n\r\n* Use poscar write as string.\r\n\r\n* Fix phonopy.\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Update databases.\r\n\r\n* Add eigs.\r\n\r\n* Add eigs.\r\n\r\n* Add eigs.\r\n\r\n* Fix STM test.\r\n\r\n* Delete .travis.yml\r\n\r\n* Update README.\r\n\r\n* Add python docs.\r\n\r\n* GA\r\n\r\n* Update action_build.yml\r\n\r\n* Atoms class update with props.\r\n\r\n* Atoms class update with props.\r\n\r\n* Delete .readthedocs.yaml\r\n\r\n* Update README.md\r\n\r\n* QEjob fix.\r\n\r\n* Chang poscar write.\r\n\r\n* Add check_polar update, locpot update.\r\n\r\n* Locpot pytest.\r\n\r\n* X locpot.\r\n\r\n* Lint.\r\n\r\n---------\r\n\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\nCo-authored-by: wines1 <74620550+wines1@users.noreply.github.com>\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: Saurav Maheshkar <sauravvmaheshkar@gmail.com>\r\nCo-authored-by: Janosh Riebesell <janosh.riebesell@gmail.com>\r\nCo-authored-by: Ramya Gurunathan <ramya1006@gmail.com>\r\n\r\n* Update tutorials.md\r\n\r\n---------\r\n\r\nCo-authored-by: Kamal Choudhary <writetokamal.1989@gmail.com>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\nCo-authored-by: wines1 <74620550+wines1@users.noreply.github.com>\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: Saurav Maheshkar <sauravvmaheshkar@gmail.com>\r\nCo-authored-by: Janosh Riebesell <janosh.riebesell@gmail.com>\r\nCo-authored-by: Ramya Gurunathan <ramya1006@gmail.com>\r\n\r\n* Qsiqskit dversion and CFID chemical feature doc issue.\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Update dev-requirements.txt\r\n\r\n* Update inputs.py\r\n\r\n* Update figshare.py\r\n\r\n* Update figshare.py\r\n\r\n* chore: update .gitignore to add pycharm .idea\r\n\r\n* improvements: clone method and remove multiple sites, including in place\r\n\r\n* tests: attempt adding tests for the new functionality\r\n\r\nnot sure how to run these - some documentation would be good to have in README.md\r\n\r\n* Flake8 fix.\r\n\r\n* Add pydantic.\r\n\r\n* wien2k fix.\r\n\r\n* Comment out qiskit related tests.\r\n\r\n* Fix OneHotEncoder.\r\n\r\n* Check conda\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Update action_build.yml\r\n\r\n* Update docs.\r\n\r\n* Update index.md\r\n\r\n* Update index.md\r\n\r\n* Minor lint fix.\r\n\r\n* Update deploy_nist_pages.yml\r\n\r\n* fix: lint\r\n\r\n* Fix bug in the PR.\r\n\r\n---------\r\n\r\nCo-authored-by: knc6 <writetokamal.1989@gmail.com>\r\nCo-authored-by: wines1 <74620550+wines1@users.noreply.github.com>\r\nCo-authored-by: tavazza <tavazza@gmail.com>\r\nCo-authored-by: knc6 <kamal.choudhary@nist.gov>\r\nCo-authored-by: KAMAL CHOUDHARY <kamalch@login1.frontera.tacc.utexas.edu>\r\nCo-authored-by: Saurav Maheshkar <sauravvmaheshkar@gmail.com>\r\nCo-authored-by: Janosh Riebesell <janosh.riebesell@gmail.com>\r\nCo-authored-by: Ramya Gurunathan <ramya1006@gmail.com>\r\nCo-authored-by: Sangjoon Bob Lee <bob@boblee.io>\r\n\r\n* Version update.\r\n\r\n* QE PSP url updae.\r\n\r\n* Remove mkdocs hard dependency.\r\n\r\n* 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