0.3.0: core21 only, with support for compressing XML files unpacked from v7/v8

This release adds support for compression of unpacked XML files via the --compress-xml flag.

Note that only core21 projects are supported at this time.

WARNING: v7/v8 workservers are supported by unpacking the results-###.tar.bz2 file in place, which may double your project data size on disk. You can use the --unpack option to delete the original .bz2 file after unpacking, but this option may be unsafe. We try to verify the integrity of the new directory after unpacking and before deleting the bz2 file, but this may not be foolproof.

0.2.0: ws v9 support / core21 only

This release adds support for v9 workservers.

Note that only core21 projects are supported at this time.

WARNING: v7/v8 workservers are supported by unpacking the results-###.tar.bz2 file in place, which may double your project data size on disk. You can use the --unpack option to delete the original .bz2 file after unpacking, but this option may be unsafe. We try to verify the integrity of the new directory after unpacking and before deleting the bz2 file, but this may not be foolproof.

0.1.2

Bugfix release for gracefully dealing with corrupted HDF5 concatenated files.

0.1.1

Minor bugfix release:

• Default mode is to run an infinite loop, but 0.1.0 stopped after one iteration. This is fixed.

0.1.0

Initial experimental conda release.

Features:

• Will be conda-installable!
• nosetests!
• Automated extraction, concatenation, and solvent stripping of FAH trajectories from core17/21
• Can specify separate MDTraj DSL selections for stripping out protein and parts of the system of interest
• Cycle through multiple projects fairly
• Parallel processing with some build-in safety
• Automatic detection and regeneration of corrupted HDF5 files
• Automatically clean up tmpfiles