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
#555 - Question on Retaining Manual Atomtype Modifications Post apply Method in Foyer
Issue -
State: closed - Opened by mattiafelice-palermo 6 months ago
- 2 comments
#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
#531 - CI stops running because tests are using too much memory. #1090
Issue -
State: closed - Opened by daico007 over 1 year ago
#530 - Update nbfix to use parmed structure.copy
Pull Request -
State: closed - Opened by jaclark5 over 1 year ago
- 5 comments
#529 - deep copy in nbfix doesn't preserve all structure attributes
Issue -
State: closed - Opened by jaclark5 over 1 year ago
#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
#497 - Getting an error when using Porebuilder and foyer/mbuild, maybe in the box vectors.
Issue -
State: closed - Opened by bc118 over 2 years ago
- 1 comment
#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
#485 - `ff.apply(verbose=True)` not printing out missing bonds
Issue -
State: closed - Opened by jennyfothergill over 2 years ago
#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
#479 - foyer.general_forcefield.Forcefield apply method results in improper parameter definition for lj epsilon
Issue -
State: closed - Opened by CalCraven 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