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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
Starting work on the measurement and movement chapter of the tutorial.
Christopher Woods
More... over 2 years ago
Fixed the bug meaning the improper energies weren't calculated correctly
Christopher Woods
More... over 2 years ago
Added in the angle, dihedral and impropers properties tutorials. This should finish the introduction to properties part of the tutorial
Christopher Woods
More... over 2 years ago
Working on the impropers tutorial. Learned from this more about how impropers should be printed to the screen and how the atoms should be ordered.
Christopher Woods
More... over 2 years ago
Allow getSystem to get the system from output gro file (#23)
Zhiyi Wu
More... over 2 years ago
Finished the dihedral tutorial
Christopher Woods
More... over 2 years ago
Added in the angles tutorial and working on the dihedrals tutorial
Christopher Woods
More... over 2 years ago
Working on the tutorial
Christopher Woods
More... over 2 years ago
Fixed some small indexing bugs in angle, dihedral etc.
Christopher Woods
More... over 2 years ago
I've added PropertyMap to the SelectorM classes so that I can control the properties used to find internals.
Christopher Woods
More... over 2 years ago
Finished porting the algorithm. Need to add tests, plus adapt Cursor to work with angles, dihedrals and impropers.
Christopher Woods
More... over 2 years ago
Copying the successful angle searching algorithm to bonds and dihedrals (impropers next)
Christopher Woods
More... over 2 years ago
Cleaning up the Angle / Dihedral / Improper API, plus fixing the search algorithm used in SelectorAngle, SelectorDihedral, SelectorImproper etc.
Christopher Woods
More... over 2 years ago
addingffparapipeline
MarieTJ
More... over 2 years ago
addingstscripts
MarieTJ
More... over 2 years ago
addingforcefieldfiles
MarieTJ
More... over 2 years ago
settinguprepo
Marie Bluntzer
More... over 2 years ago
Working on making the API easier to use for collective operations
Christopher Woods
More... over 2 years ago
Fixed error where dihedrals or angles in rings caused issues.
Christopher Woods
More... over 2 years ago
Finished writing the classes and have integrated them with Python.
Christopher Woods
More... over 2 years ago
Finished the SelectorM classes and SelectorDihedral. Still working on SelectorImproper
Christopher Woods
More... over 2 years ago
Added SelectorMAngle...
Christopher Woods
More... over 2 years ago
Making progress extending the "Bond", "SelectorBond", "SelectorMBond" framework to create equivalents for Angle, Dihedral and Improper.
Christopher Woods
More... over 2 years ago
Working on the bond/angle/dihedral properties chapter.
Christopher Woods
More... over 2 years ago
Finished the "molecule properties" chapter
Christopher Woods
More... over 2 years ago
Continuing to fix bugs related to test failures in the original sire test suite
Christopher Woods
More... over 2 years ago
Fixing test failures from sire_test caused by the change in the way we handle units between C++ and Python. Lots of little niggles
Christopher Woods
More... over 2 years ago
Worked it out - need to import _Units first so that the wrapper for GeneralUnit is loaded before the wrapper for GeneralUnitProperty
Christopher Woods
More... over 2 years ago
Quite a bit change to move GeneralUnit into SireUnits, and to add GeneralUnitProperty in SireBase as a replacement for all of the UnitProperty classes. This cleans up the units handling and makes things easier. Currently chasing a weird error where SireBase can't be loaded if GeneralUnitProperty declares Unit or GeneralUnit as bases...
Christopher Woods
More... over 2 years ago
Finished the residue / chain / segment property chapter.
Christopher Woods
More... over 2 years ago