mosdef-hub foyer issues

mosdef-hub / foyer

A package for atom-typing as well as applying and disseminating forcefields

https://foyer.mosdef.org

MIT License

115 stars 75 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

Add ruff to pre-commit hooks

#573 chrisjonesBSU opened 4 days ago
1
Add ruff to pre-commit

#572 chrisjonesBSU opened 2 weeks ago
0
add python 3.12 and macOS-13 to test matrix

#571 chrisjonesBSU closed 1 week ago
6
Foyer 2.0 Release Discussion

#570 CalCraven opened 2 weeks ago
0
Allowing automated atom typing for larger system(>=100 molecules) upon providing the exact coeff. for each atom,bond,angle,dihedral,impropers,etc. for it's smaller individual component( 1 molecule) .data file

#569 amannsonii3 opened 2 weeks ago
1
Missing atom types opls_798 <--> opls_899

#568 iGulitch opened 1 month ago
1
Support for LAMMPS, NAMD, etc.?

#567 iGulitch closed 2 months ago
2
[pre-commit.ci] pre-commit autoupdate

#566 pre-commit-ci[bot] closed 2 months ago
0
Quickstart example fails

#565 iGulitch opened 2 months ago
4
Contradictory info about supported versions of Python

#564 iGulitch closed 2 months ago
4
[pre-commit.ci] pre-commit autoupdate

#563 pre-commit-ci[bot] closed 2 months ago
0
[pre-commit.ci] pre-commit autoupdate

#562 pre-commit-ci[bot] closed 2 months ago
0
Update README graphic

#561 daico007 closed 3 months ago
1
[pre-commit.ci] pre-commit autoupdate

#560 pre-commit-ci[bot] closed 3 months ago
1
Add testing for python 3.11

#559 daico007 closed 4 months ago
1
[pre-commit.ci] pre-commit autoupdate

#558 pre-commit-ci[bot] closed 4 months ago
1
Drop Testing for py38 in Windows

#557 daico007 closed 4 months ago
1
Sigma value for alcohol hydrogen in OPLSAA xml

#556 mattiafelice-palermo closed 4 months ago
1
Question on Retaining Manual Atomtype Modifications Post apply Method in Foyer

#555 mattiafelice-palermo closed 5 months ago
2
[pre-commit.ci] pre-commit autoupdate

#554 pre-commit-ci[bot] closed 6 months ago
1
[pre-commit.ci] pre-commit autoupdate

#553 pre-commit-ci[bot] closed 6 months ago
1
[pre-commit.ci] pre-commit autoupdate

#552 pre-commit-ci[bot] closed 6 months ago
1
Fix failing CI tests on main

#551 daico007 closed 7 months ago
1
Failing CI tests on main

#550 daico007 closed 7 months ago
0
Clarify error in applying forcefield

#549 jaclark5 closed 1 month ago
1
[pre-commit.ci] pre-commit autoupdate

#548 pre-commit-ci[bot] closed 7 months ago
0
[pre-commit.ci] pre-commit autoupdate

#547 pre-commit-ci[bot] closed 8 months ago
1
[pre-commit.ci] pre-commit autoupdate

#546 pre-commit-ci[bot] closed 8 months ago
1
Do not use 'old' OpenFF Toolkit API

#545 mattwthompson closed 9 months ago
4
[pre-commit.ci] pre-commit autoupdate

#544 pre-commit-ci[bot] closed 9 months ago
1
Error when foyer is imported

#543 qqlovekerry closed 9 months ago
9
[pre-commit.ci] pre-commit autoupdate

#542 pre-commit-ci[bot] closed 12 months ago
1
Do not use deprecated OpenFF Toolkit iterator

#541 mattwthompson closed 12 months ago
3
Failed Docker build

#540 daico007 closed 7 months ago
1
Update Github CI

#539 daico007 closed 1 year ago
1
Update Github action

#538 daico007 closed 1 year ago
0
Remove obsolete requirement files

#537 daico007 closed 1 year ago
1
Add testing for py3.10

#536 daico007 closed 1 year ago
2
change default of use_residue_map to be False

#535 daico007 closed 1 year ago
3
[pre-commit.ci] pre-commit autoupdate

#534 pre-commit-ci[bot] closed 1 year ago
1
Attempting to fix failing CI

#533 daico007 closed 1 year ago
3
Add note explaining the origin of the name "foyer"

#532 ctk3b closed 1 year ago
1
CI stops running because tests are using too much memory. #1090

#531 daico007 closed 1 year ago
0
Update nbfix to use parmed structure.copy

#530 jaclark5 closed 1 year ago
5
deep copy in nbfix doesn't preserve all structure attributes

#529 jaclark5 closed 1 year ago
0
[pre-commit.ci] pre-commit autoupdate

#528 pre-commit-ci[bot] closed 1 year ago
2
[pre-commit.ci] pre-commit autoupdate

#527 pre-commit-ci[bot] closed 1 year ago
1
[pre-commit.ci] pre-commit autoupdate

#526 pre-commit-ci[bot] closed 1 year ago
1
[pre-commit.ci] pre-commit autoupdate

#525 pre-commit-ci[bot] closed 1 year ago
1
[pre-commit.ci] pre-commit autoupdate

#524 pre-commit-ci[bot] closed 1 year ago
1