Jennifer A Clark
Jennifer A Clark
## Expected behavior ## - The language in the documentation specifies the cutoffs in hbond analysis to be the min or max *allowed* which implies inclusive logical statements - LAMMPS...
Fixes #3895 Changes made in this Pull Request: - Added second order nongaussian parameter to simple msd algorithm. Tests were added to existing msd tests, but here a comparison of...
### PR Summary: Resolves #1171 ### PR Checklist ------------ - [x] Includes appropriate unit test(s) - [X] Appropriate docstring(s) are added/updated - [X] Code is (approximately) PEP8 compliant - [x]...
**Bug summary** Compiled Docs locally resulted in an error: ``` File "/Users/jac16/bin/miniconda3/envs/mosdef-dev/lib/python3.8/site-packages/unyt/_physical_ratios.py", line 101, in mu_0 = 4.0e-7 * np.pi TypeError: unsupported operand type(s) for *: 'float' and 'Mock' ```...
Two changes are made: 1) Add keyword argument to Compound.remove() for resetting the labels to achieve two goals. First, if all children of some category are removed, the parent category...
**Bug summary** Expect that upon flattening a Compound the labels will remain meaningful, and after removing atoms, labels will remain in order. **Code to reproduce the behavior** ```python from mbuild.lib.moieties.peg...
**Describe the behavior you would like added to mBuild** It would be nice if there was an option in the polymer builder to connect the ends of a polymer automagically....
**This is a Draft** I am actively using this and expect it's ready to go, but still needs tests. Resolves: Issue #349 This module will allow for alchemlyb to be...
It would be nice if this package was compatible with the outputs of LAMMPS FEP package.
### PR Summary: Slight change in error string to provide guidance to a user on how to resolve it. ### PR Checklist ------------ - [NA] Includes appropriate unit test(s) -...