Open Hub
Open Hub

 Settings |  Report Duplicate

1
I Use This!
Activity Not Available

Commits : Listings

Analyzed about 1 year ago. based on code collected over 4 years ago.
Aug 25, 2020 — Sep 24, 2020
Commit Message Contributor Files Modified Lines Added Lines Removed Code Location Date
Try alternative formatting.
Lester Hedges
More... about 2 years ago
Try rewriting default git protocol.
Lester Hedges
More... about 2 years ago
Use github.repositoryUrl to allow CI to run against external forks.
Lester Hedges
More... about 2 years ago
User AmberTools and GROMACS for tests.
Lester Hedges
More... about 2 years ago
Skip tests if dependencies aren't installed.
Lester Hedges
More... about 2 years ago
Use try_import for alchemlyb since it's not available of Python 3.7.
Lester Hedges
More... about 2 years ago
Give replacement molecule the same number as the original.
Lester Hedges
More... about 2 years ago
Updated the test to check if other format parsers support partial molecules.
Christopher Woods
More... about 2 years ago
Add alchemlyb dependency so Sandpit can be used.
Lester Hedges
More... about 2 years ago
Merge pull request #363 from Exscientia/devel
Lester Hedges
More... about 2 years ago
I've updated the TER-detection code in PDB2 so that it works when only partial molecules are being saved to a PDB. I've added a test that checks that files can be read and written from partial molecules (the test will be expanded to a range of file formats with fuller tests)
Christopher Woods
More... about 2 years ago
Address the comments in #363 (#31)
Zhiyi Wu
More... about 2 years ago
Needed a further fix to the property search to cope with actual string properties (these were not showing up unless they actually equalled 'True').
Christopher Woods
More... about 2 years ago
Added the ability to search on whether or not a property exists.
Christopher Woods
More... about 2 years ago
Fixed the bug where assigning a list or dictionary to an atom property resulted in an AttributeError (no typeName function).
Christopher Woods
More... about 2 years ago
Don't use first molecule for test so that update is more complex.
Lester Hedges
More... about 2 years ago
Make sure ordering is preserved when a molecule is replaced.
Lester Hedges
More... about 2 years ago
Make tests consistent. [ci skip]
Lester Hedges
More... about 2 years ago
Added the section on creating a movie of your movements. Now need to debug why updating a SelectorMol leads to a hang... (job for another day)
Christopher Woods
More... about 2 years ago
Added the tutorial for rotation. Exposed the trajectory functions (e.g. 'load_frame', 'save_frame' etc) to Cursor/Cursors/CursorsM ready for the next part of the tutorial (moving molecules, creating a movie, viewing the change)
Christopher Woods
More... about 2 years ago
Updating website.
BioSimSpaceBot
More... about 2 years ago
Fix trajectory handling for Process.OpenMM.
Lester Hedges
More... about 2 years ago
Handle restarts for completed metadynamics simulations. [closes #396]
Lester Hedges
More... about 2 years ago
Updating website.
BioSimSpaceBot
More... about 2 years ago
Fix import paths in OpenMM metadynamics scripts.
Lester Hedges
More... about 2 years ago
Further refinement of the Cursor/Cursors/CursorsM APIs, making them more consistent with one another. A key development is using [] indexing to be property, then sub-view, and using () indexing to be sub-view only (with .get() being property only).
Christopher Woods
More... about 2 years ago
Filled in the functions on Cursors and CursorsM to do proper indexing/searching within the cursors, and to add .atoms(), .residues(), .bonds() etc.
Christopher Woods
More... about 2 years ago
Fix AMBER force field requirements checks and error messages.
Lester Hedges
More... about 2 years ago
4-pentenyl-alanine
MarieTJ
More... about 2 years ago
Updated CursorsM so that it properly holds the shared editable copy of a molecule when multiple child cursors point back to the same molecule.
Christopher Woods
More... about 2 years ago