mosdef-hub/foyer issues and pull requests

#466 - `foyer.forcefield.apply` does not carry over atomic_number information from the input structure

Issue - State: open - Opened by jennyfothergill almost 3 years ago

#465 - Miscellaneous updates

Pull Request - State: closed - Opened by e-kwsm almost 3 years ago

#464 - xml_writer.py usage

Issue - State: closed - Opened by chemistry2010 almost 3 years ago - 2 comments

#463 - Update docker image and re-add anaconda user

Pull Request - State: closed - Opened by justinGilmer almost 3 years ago

#462 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] almost 3 years ago

#461 - Include bond order in TopologyGraph

Pull Request - State: open - Opened by justinGilmer almost 3 years ago - 1 comment

#460 - Update openmm

Pull Request - State: closed - Opened by jennyfothergill almost 3 years ago - 3 comments

#459 - Only create connections if connection type exist while parameterizing `gmso.Topology`

Issue - State: closed - Opened by umesh-timalsina almost 3 years ago

#458 - Type error

Issue - State: closed - Opened by dyukovsm almost 3 years ago - 1 comment

#457 - Remove simtk references for openmm 7.6

Pull Request - State: closed - Opened by umesh-timalsina almost 3 years ago - 7 comments

#456 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] almost 3 years ago - 1 comment

#455 - Pin openmm to 7.5

Pull Request - State: closed - Opened by jennyfothergill almost 3 years ago - 3 comments

#454 - Add OPLS Parameters for ADOPA

Pull Request - State: open - Opened by rmatsum836 almost 3 years ago - 2 comments

#453 - Need to update miniconda docker image version

Issue - State: closed - Opened by justinGilmer almost 3 years ago

#448 - Possible 4-5 sig fig rounding error in foyer XML to structure.bonds.k or structure.angles.k.

Issue - State: closed - Opened by bc118 almost 3 years ago - 3 comments

#446 - Add fixed bonds and angles variable/info to xml files, and LJ/could short-range cutoffs?

Issue - State: open - Opened by bc118 almost 3 years ago - 3 comments

#436 - Adds checking if the RB_to_OPLS dihedral conversion is exact when the standard OPLS format does not have a constant (i.e., f0/2)

Pull Request - State: open - Opened by bc118 about 3 years ago - 4 comments

#408 - Update foyer docker to be more like mbuild (i.e., easier to use).

Issue - State: closed - Opened by rsdefever about 3 years ago

#402 - Add units tab to docs

Pull Request - State: closed - Opened by jennyfothergill about 3 years ago - 3 comments

#386 - Foyer Parameterization should not be dependent on package specific data-structures

Issue - State: closed - Opened by umesh-timalsina over 3 years ago - 1 comment

#374 - Multiple definitions for same atom type

Issue - State: closed - Opened by bkpgh over 3 years ago - 3 comments

#371 - Python 3.6 no longer supported via conda-forge

Issue - State: closed - Opened by rsdefever over 3 years ago - 3 comments

#360 - Foyer incompatible with "Foyer XML" files from Siepmann's website

Issue - State: open - Opened by chr218 almost 4 years ago - 3 comments

#331 - Parallelizing option for foyer

Issue - State: closed - Opened by daico007 over 4 years ago - 5 comments

#305 - 1-4 scaling not applied if lj14scale=0.0

Issue - State: closed - Opened by rsdefever over 4 years ago - 6 comments

#301 - Should we record the path from which an XML is loaded?

Issue - State: open - Opened by mattwthompson over 4 years ago - 3 comments
Labels: question

#297 - Apply multiple forcefields to a single Compound

Issue - State: closed - Opened by rmatsum836 over 4 years ago - 5 comments
Labels: feature

#292 - Add initial attempt at a plugin detector.

Pull Request - State: open - Opened by uppittu11 over 4 years ago - 2 comments

#287 - Visualize results of foyer atomtyping

Issue - State: closed - Opened by ahy3nz over 4 years ago - 3 comments

#284 - Neglecting mixing rules

Issue - State: closed - Opened by mattwthompson over 4 years ago - 2 comments
Labels: bug

#278 - Adding amide atomtype support to OPLS-AA xml file

Pull Request - State: closed - Opened by AndrewPuente over 4 years ago - 4 comments

#277 - GAFF support in foyer

Pull Request - State: closed - Opened by rsdefever over 4 years ago - 11 comments

#262 - Should we drop support for loading in multiple XMLs?

Issue - State: closed - Opened by mattwthompson almost 5 years ago
Labels: question

#258 - Image in README

Issue - State: closed - Opened by mattwthompson almost 5 years ago - 6 comments

#220 - Add unyt to foyer?

Issue - State: closed - Opened by mikemhenry over 5 years ago - 2 comments

#213 - Remove examples from main repo

Issue - State: closed - Opened by mattwthompson over 5 years ago
Labels: maintenance

#192 - started adding ether trappe-ua to forcefield

Pull Request - State: open - Opened by richardjgowers over 5 years ago - 3 comments

#169 - Feature Request: Print what angles/parameters have not been parameterized

Issue - State: closed - Opened by mikemhenry about 6 years ago - 3 comments
Labels: feature

#149 - Apply multiple force fields simultaneously

Issue - State: closed - Opened by mattwthompson over 6 years ago - 1 comment
Labels: feature

#139 - Outputting of atom graph

Issue - State: closed - Opened by chrisiacovella almost 7 years ago
Labels: feature

#130 - Optional verbosity during atomtyping

Issue - State: closed - Opened by ctk3b almost 7 years ago
Labels: feature

#78 - Re-implement sanity checking on blacklist

Issue - State: closed - Opened by ctk3b over 7 years ago - 1 comment
Labels: atomtyping

#66 - More examples (including all-atom and coarse-grained FFs)

Issue - State: closed - Opened by summeraz over 7 years ago - 3 comments
Labels: feature, documentation

GitHub / mosdef-hub/foyer issues and pull requests