Parashara Shamaprasad
Parashara Shamaprasad
### PR Summary: Adds a function that allows you to rotate a proper dihedral angle in a compound about a specified central bond. This can be useful for setting up...
**Bug summary** I get a pickling recursion error when trying to use multiprocessing in a script with an mBuild compound. Is this a bug in mBuild? Is there a better...
**Bug summary** Docstring says that the box arg defaults to `self.boundingbox`, but defaults to periodicity IRL. We should either use the bounding box or track the periodicity better when adding...
**Describe the behavior you would like added to mBuild** It seems that the coordinate transforms module can be made a little faster by using vectorization and eliminating unnecessary calculations. This...
The mBuild function [`pattern.apply()`](https://github.com/mosdef-hub/mbuild/blob/d6ad4db014077a3900f95e1c4fdf91c6caa43c68/mbuild/pattern.py#L68) is not currently being tested in the unit tests. We should add a test function for this. See #625
Here is an attempt at a writing a plugin detector (fixes #290). See `foyer.plugins:collect_plugins()` Functions named `foyer.forcefields.load_{plugin_name}` are detected as plugins, but there is also a `plugin_names` argument to supply...
**Describe the behavior you would like added to Foyer** A plugin detector within foyer that will detect all of the `foyer` plugins installed in the environment. We would also want...
Is there a way to join several topologies to make one big topology? An example use case would be if you have one molecule typed with a particular force field...
https://github.com/mosdef-hub/gmso/blob/5781bf8a4917e83cac541a0c5d9343a4d2cbc1f5/gmso/utils/ff_utils.py#L239 Currently connection types can be referenced from the forcefield using a string of the member types as the keys, like so `forcefield.angle_types["opls_116~opls_117~opls_117"]`. This makes it impossible to layer multiple...
There should be a standard format for file readers and writers so that they can be consistent and extensible. Standardization could be enforced by defining an abstract class that each...