Installation error of pytraj with pip

[RajarshiRay25]

I have been working with pytraj for certain time for my college projects . however recently while trying to install and import the library.the following error is showing :

Collecting pytraj==1.0.9
Downloading pytraj-1.0.9.tar.gz (19.9 MB)
━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 19.9/19.9 MB 27.0 MB/s eta 0:00:00
error: subprocess-exited-with-error

× python setup.py egg_info did not run successfully.
│ exit code: 1
╰─> See above for output.

note: This error originates from a subprocess, and is likely not a problem with pip.
Preparing metadata (setup.py) ... error
error: metadata-generation-failed

× Encountered error while generating package metadata.
╰─> See above for output.

note: This is an issue with the package mentioned above, not pip.
hint: See above for details.

please help

[VSandwar74]

Hey,

So from the README, pip support has been removed since python 3.9, so the preferred and:

"The best way is to install AmberTools via conda: conda install -c conda-forge ambertools compilers (https://ambermd.org/GetAmber.php)"

Nevertheless, I'll try to work on updating support with a PR, but until then you should use that method.

[RajarshiRay25]

Hey,

So from the README, pip support has been removed since python 3.9, so the preferred and:

"The best way is to install AmberTools via conda: conda install -c conda-forge ambertools compilers (https://ambermd.org/GetAmber.php)"

Nevertheless, I'll try to work on updating support with a PR, but until then you should use that method.

Thank you sir. However i followed the error message and performed several installations of cpptraj and certain dependancies along with pytraj. and now its properly working.

[hainm]

Nevertheless, I'll try to work on updating support with a PR,

@VSandwar74 what do you have in mind? I stop supporting pip install because I can not keep up with building the wheel file for it. Install pytraj from source via pip is painful, it would be better to install for github.

[hainm]

@VSandwar74 One possible (and much easier) is to download the AmberTools conda build and write a script to pack the pytraj to a standalone version. It might takes time to resolve the library paths.