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mosdef-hub
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foyer
A package for atom-typing as well as applying and disseminating forcefields
https://foyer.mosdef.org
MIT License
117
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76
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[pre-commit.ci] pre-commit autoupdate
#579
pre-commit-ci[bot]
closed
2 days ago
0
Foyer installation details. Docker file is up to date?
#578
iGulitch
closed
20 hours ago
8
[pre-commit.ci] pre-commit autoupdate
#577
pre-commit-ci[bot]
closed
1 week ago
0
FoyerError: Found no types for atom 0 (16).
#576
junzhoux
closed
2 weeks ago
0
Replace lark-parser with lark in the environment files.
#575
chrisjonesBSU
closed
2 days ago
1
Replace `pkg_resources` with `importlib`
#574
chrisjonesBSU
opened
1 month ago
2
Add ruff to pre-commit hooks
#573
chrisjonesBSU
closed
2 days ago
1
Add ruff to pre-commit
#572
chrisjonesBSU
closed
2 days ago
0
add python 3.12 and macOS-13 to test matrix
#571
chrisjonesBSU
closed
1 month ago
6
Foyer 2.0 Release Discussion
#570
CalCraven
opened
2 months 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 months ago
1
Missing atom types opls_798 <--> opls_899
#568
iGulitch
opened
2 months ago
1
Support for LAMMPS, NAMD, etc.?
#567
iGulitch
closed
3 months ago
2
[pre-commit.ci] pre-commit autoupdate
#566
pre-commit-ci[bot]
closed
3 months ago
0
Quickstart example fails
#565
iGulitch
closed
20 hours ago
5
Contradictory info about supported versions of Python
#564
iGulitch
closed
4 months ago
4
[pre-commit.ci] pre-commit autoupdate
#563
pre-commit-ci[bot]
closed
4 months ago
0
[pre-commit.ci] pre-commit autoupdate
#562
pre-commit-ci[bot]
closed
4 months ago
0
Update README graphic
#561
daico007
closed
4 months ago
1
[pre-commit.ci] pre-commit autoupdate
#560
pre-commit-ci[bot]
closed
5 months ago
1
Add testing for python 3.11
#559
daico007
closed
5 months ago
1
[pre-commit.ci] pre-commit autoupdate
#558
pre-commit-ci[bot]
closed
6 months ago
1
Drop Testing for py38 in Windows
#557
daico007
closed
5 months ago
1
Sigma value for alcohol hydrogen in OPLSAA xml
#556
mattiafelice-palermo
closed
5 months ago
1
Question on Retaining Manual Atomtype Modifications Post apply Method in Foyer
#555
mattiafelice-palermo
closed
7 months ago
2
[pre-commit.ci] pre-commit autoupdate
#554
pre-commit-ci[bot]
closed
7 months ago
1
[pre-commit.ci] pre-commit autoupdate
#553
pre-commit-ci[bot]
closed
8 months ago
1
[pre-commit.ci] pre-commit autoupdate
#552
pre-commit-ci[bot]
closed
8 months ago
1
Fix failing CI tests on main
#551
daico007
closed
8 months ago
1
Failing CI tests on main
#550
daico007
closed
8 months ago
0
Clarify error in applying forcefield
#549
jaclark5
closed
3 months ago
1
[pre-commit.ci] pre-commit autoupdate
#548
pre-commit-ci[bot]
closed
9 months ago
0
[pre-commit.ci] pre-commit autoupdate
#547
pre-commit-ci[bot]
closed
9 months ago
1
[pre-commit.ci] pre-commit autoupdate
#546
pre-commit-ci[bot]
closed
10 months ago
1
Do not use 'old' OpenFF Toolkit API
#545
mattwthompson
closed
10 months ago
4
[pre-commit.ci] pre-commit autoupdate
#544
pre-commit-ci[bot]
closed
11 months ago
1
Error when foyer is imported
#543
qqlovekerry
closed
10 months ago
9
[pre-commit.ci] pre-commit autoupdate
#542
pre-commit-ci[bot]
closed
1 year ago
1
Do not use deprecated OpenFF Toolkit iterator
#541
mattwthompson
closed
1 year ago
3
Failed Docker build
#540
daico007
closed
8 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
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