Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / mosdef-hub/foyer issues and pull requests

#568 - Missing atom types opls_798 <--> opls_899

Issue - State: open - Opened by iGulitch about 1 month ago - 1 comment

#567 - Support for LAMMPS, NAMD, etc.?

Issue - State: closed - Opened by iGulitch about 2 months ago - 2 comments

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] about 2 months ago

#565 - Quickstart example fails

Issue - State: open - Opened by iGulitch 2 months ago - 4 comments

#564 - Contradictory info about supported versions of Python

Issue - State: closed - Opened by iGulitch 2 months ago - 4 comments

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] 2 months ago

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

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

#561 - Update README graphic

Pull Request - State: closed - Opened by daico007 3 months ago - 1 comment

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

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

#559 - Add testing for python 3.11

Pull Request - State: closed - Opened by daico007 4 months ago - 1 comment

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] 5 months ago - 1 comment

#557 - Drop Testing for py38 in Windows

Pull Request - State: closed - Opened by daico007 5 months ago - 1 comment

#556 - Sigma value for alcohol hydrogen in OPLSAA xml

Issue - State: closed - Opened by mattiafelice-palermo 5 months ago - 1 comment

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] 6 months ago - 1 comment

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] 6 months ago - 1 comment

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] 7 months ago - 1 comment

#551 - Fix failing CI tests on main

Pull Request - State: closed - Opened by daico007 7 months ago - 1 comment

#550 - Failing CI tests on main

Issue - State: closed - Opened by daico007 7 months ago

#549 - Clarify error in applying forcefield

Pull Request - State: closed - Opened by jaclark5 7 months ago - 1 comment

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] 8 months ago

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] 8 months ago - 1 comment

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] 9 months ago - 1 comment

#545 - Do not use 'old' OpenFF Toolkit API

Pull Request - State: closed - Opened by mattwthompson 9 months ago - 4 comments

#543 - Error when foyer is imported

Issue - State: closed - Opened by qqlovekerry 11 months ago - 9 comments

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] 12 months ago - 1 comment

#541 - Do not use deprecated OpenFF Toolkit iterator

Pull Request - State: closed - Opened by mattwthompson 12 months ago - 3 comments

#540 - Failed Docker build

Issue - State: closed - Opened by daico007 about 1 year ago - 1 comment

#539 - Update Github CI

Pull Request - State: closed - Opened by daico007 about 1 year ago - 1 comment

#538 - Update Github action

Issue - State: closed - Opened by daico007 about 1 year ago

#537 - Remove obsolete requirement files

Pull Request - State: closed - Opened by daico007 about 1 year ago - 1 comment

#536 - Add testing for py3.10

Pull Request - State: closed - Opened by daico007 about 1 year ago - 2 comments

#535 - change default of use_residue_map to be False

Pull Request - State: closed - Opened by daico007 about 1 year ago - 3 comments

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] about 1 year ago - 1 comment

#533 - Attempting to fix failing CI

Pull Request - State: closed - Opened by daico007 over 1 year ago - 3 comments

#532 - Add note explaining the origin of the name "foyer"

Pull Request - State: closed - Opened by ctk3b over 1 year ago - 1 comment

#530 - Update nbfix to use parmed structure.copy

Pull Request - State: closed - Opened by jaclark5 over 1 year ago - 5 comments

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] over 1 year ago - 2 comments

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] over 1 year ago - 1 comment

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] over 1 year ago - 1 comment

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] over 1 year ago - 1 comment

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] over 1 year ago - 1 comment

#523 - Turn off fail-fast

Pull Request - State: closed - Opened by daico007 over 1 year ago - 1 comment

#522 - chore: fix typos

Pull Request - State: closed - Opened by e-kwsm over 1 year ago - 1 comment

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] over 1 year ago - 1 comment

#520 - Add CodeQL workflow for GitHub code scanning

Pull Request - State: closed - Opened by lgtm-com[bot] over 1 year ago - 2 comments

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] over 1 year ago - 1 comment

#518 - Update how xml_writer derive scaling factors

Pull Request - State: closed - Opened by daico007 almost 2 years ago - 1 comment

#517 - Update docs environment to use Python 3.8+

Pull Request - State: closed - Opened by mattwthompson almost 2 years ago - 1 comment

#516 - Dihedrals not found

Issue - State: closed - Opened by kierannp almost 2 years ago - 13 comments

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] almost 2 years ago

#514 - Bugfix for atomtyper

Pull Request - State: closed - Opened by daico007 almost 2 years ago - 5 comments

#513 - Drop Python 3.7

Pull Request - State: closed - Opened by mattwthompson almost 2 years ago - 3 comments

#512 - drop general forcefield

Pull Request - State: closed - Opened by daico007 almost 2 years ago - 9 comments

#511 - Foyer not working when installed using `conda` but works with `mamba`

Issue - State: closed - Opened by chrisjonesBSU almost 2 years ago - 4 comments

#510 - The General Forcefield will not work with GMSO dev branch.

Issue - State: closed - Opened by CalCraven almost 2 years ago - 1 comment

#509 - Improper dihedral coefficients in oplsaa.xml

Issue - State: closed - Opened by HUANGZR86 almost 2 years ago - 7 comments

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] almost 2 years ago - 1 comment

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] about 2 years ago - 1 comment

#506 - Modify opls_validation ".top" impropers

Pull Request - State: closed - Opened by CalCraven about 2 years ago - 1 comment

#505 - Atom typing triangular water fails

Issue - State: closed - Opened by GregorySchwing about 2 years ago - 3 comments

#504 - ParmEd residue matching assumes ordered residues

Issue - State: open - Opened by CalCraven about 2 years ago

#503 - Use github actions for CI

Pull Request - State: closed - Opened by umesh-timalsina about 2 years ago - 4 comments

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] about 2 years ago

#501 - Parametrized structure has non-zero charge.

Issue - State: closed - Opened by thangckt about 2 years ago - 1 comment

#500 - Windows built is failing

Issue - State: closed - Opened by daico007 about 2 years ago - 1 comment

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] over 2 years ago - 1 comment

#498 - Add CITATION.cff file for easier repo citation

Pull Request - State: closed - Opened by justinGilmer over 2 years ago

#496 - Storing meta data in pmd structure

Pull Request - State: closed - Opened by daico007 over 2 years ago

#495 - Edge case when scaling factors are 0

Issue - State: closed - Opened by daico007 over 2 years ago - 1 comment

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] over 2 years ago - 3 comments

#493 - Remove untyped

Pull Request - State: closed - Opened by chrisiacovella over 2 years ago - 1 comment

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] over 2 years ago - 1 comment

#491 - Incorrect handling of partially typed systems in general_forcefield.py

Issue - State: closed - Opened by chrisiacovella over 2 years ago - 1 comment

#490 - Add more precision to the standard XMLs

Issue - State: open - Opened by bc118 over 2 years ago

#489 - Fix scaling factors and mixing rule bug when atomtype with `general_forcefield`

Pull Request - State: closed - Opened by daico007 over 2 years ago - 4 comments

#488 - Modify XML parsing order of general forcefield

Pull Request - State: closed - Opened by daico007 over 2 years ago - 9 comments

#487 - Fix typo in issue template

Pull Request - State: closed - Opened by jennyfothergill over 2 years ago

#486 - Report missing bonds' types when using verbose flag

Pull Request - State: closed - Opened by jennyfothergill over 2 years ago - 2 comments

#484 - Update links in README

Pull Request - State: closed - Opened by daico007 over 2 years ago - 1 comment

#483 - Support for OpenMM

Issue - State: closed - Opened by InnocentBug over 2 years ago - 3 comments

#482 - Broken links in README

Issue - State: closed - Opened by InnocentBug over 2 years ago - 1 comment

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] over 2 years ago - 1 comment

#480 - Modify bleeding test

Pull Request - State: closed - Opened by daico007 over 2 years ago - 1 comment

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] over 2 years ago - 1 comment

#477 - update xml_writer for improper dihedral (for example, EMIM+ using GAFF)

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

#476 - modify xml_writer to work for dihedral improper in GAFF force field

Pull Request - State: closed - Opened by XiaoboLinlin over 2 years ago - 1 comment

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] over 2 years ago - 1 comment

#474 - changed the atom classes from mirroring their names to what they are …

Pull Request - State: closed - Opened by dyukovsm over 2 years ago - 2 comments

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] over 2 years ago - 1 comment

#471 - Return periodic torsion params, regardless of k value

Pull Request - State: closed - Opened by umesh-timalsina over 2 years ago - 7 comments

#470 - `Forcefield.get_parameters` returns empty lists for periodic torsions in the GAFF Forcefield

Issue - State: closed - Opened by umesh-timalsina over 2 years ago - 1 comment
Labels: bug, question

#469 - Update `TopologyGraph.from_openff_topology` for new API

Pull Request - State: closed - Opened by mattwthompson over 2 years ago - 5 comments

#468 - Use codecov uploader in favor of bash uploader for coverage reports

Pull Request - State: closed - Opened by umesh-timalsina over 2 years ago - 1 comment

#467 - Decouple forcefield from atomtyping step

Pull Request - State: closed - Opened by umesh-timalsina over 2 years ago