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cmelab
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grits
A toolkit for working with coarse-grain systems
https://grits.readthedocs.io
GNU General Public License v3.0
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[pre-commit.ci] pre-commit autoupdate
#81
pre-commit-ci[bot]
opened
1 month ago
0
Map forces onto beads
#80
StephMcCallum
opened
2 months ago
3
Update to freud 3.0, use `get_molecule_cluster` from cmeutils
#79
chrisjonesBSU
closed
2 months ago
1
Fix versioning
#78
jennyfothergill
closed
4 months ago
0
Add docker builder
#77
jennyfothergill
closed
4 months ago
0
Move container to ghcr
#76
jennyfothergill
closed
4 months ago
1
Fix RTD build
#75
jennyfothergill
closed
4 months ago
2
Add stride parameter when saving coarse-grained trajectories
#74
chrisjonesBSU
closed
4 months ago
1
[pre-commit.ci] pre-commit autoupdate
#73
pre-commit-ci[bot]
closed
4 months ago
0
[pre-commit.ci] pre-commit autoupdate
#72
pre-commit-ci[bot]
closed
4 months ago
0
[pre-commit.ci] pre-commit autoupdate
#71
pre-commit-ci[bot]
closed
5 months ago
0
Fix parameter name passed in `visualize` for showing ports
#70
chrisjonesBSU
closed
5 months ago
0
[pre-commit.ci] pre-commit autoupdate
#69
pre-commit-ci[bot]
closed
5 months ago
0
Idea: fixed-index mapping
#68
erjank
closed
6 months ago
3
[pre-commit.ci] pre-commit autoupdate
#67
pre-commit-ci[bot]
closed
6 months ago
0
Add a more informative warning about mass_scale
#66
eridanirojas
opened
7 months ago
0
Save angle and dihedrals in CG snapshots
#65
marjanalbooyeh
closed
7 months ago
1
[pre-commit.ci] pre-commit autoupdate
#64
pre-commit-ci[bot]
closed
7 months ago
0
[pre-commit.ci] pre-commit autoupdate
#63
pre-commit-ci[bot]
closed
8 months ago
0
[pre-commit.ci] pre-commit autoupdate
#62
pre-commit-ci[bot]
closed
8 months ago
0
Update install instructions in the docs
#61
chrisjonesBSU
closed
4 months ago
0
Change license file type and formatting, update `setup.py` file
#60
chrisjonesBSU
closed
9 months ago
0
[pre-commit.ci] pre-commit autoupdate
#59
pre-commit-ci[bot]
closed
9 months ago
0
clean up setup.py file for making conda-forge recipe
#58
chrisjonesBSU
closed
9 months ago
0
Fix readthedocs build
#57
jennyfothergill
closed
10 months ago
0
[pre-commit.ci] pre-commit autoupdate
#56
pre-commit-ci[bot]
closed
10 months ago
0
[pre-commit.ci] pre-commit autoupdate
#55
pre-commit-ci[bot]
closed
10 months ago
0
Aniso CG implementation
#54
RainierBarrett
closed
9 months ago
2
Update GSD version, and fix hydrogen mapping
#53
chrisjonesBSU
closed
10 months ago
1
Mapping of mass from atomistic to cg beads failing because of how pybel smarts matching works
#52
chrisjonesBSU
closed
10 months ago
0
Add Orientations to GRiTS
#51
NoahMontrose
closed
9 months ago
1
SMILES matching on UA need a better warning or different functionality
#50
NoahMontrose
opened
1 year ago
0
Correctly set the mass when creating mb.Compound from a Snapshot; add `mass_scale` parameter
#49
chrisjonesBSU
closed
1 year ago
5
[pre-commit.ci] pre-commit autoupdate
#48
pre-commit-ci[bot]
closed
10 months ago
0
[pre-commit.ci] pre-commit autoupdate
#47
pre-commit-ci[bot]
closed
1 year ago
0
Populate `snapshot.bonds.types` and `snapshot.bonds.typeid`
#46
chrisjonesBSU
closed
2 years ago
3
CG_System not completely populating bonding informaiton in snapshots
#45
chrisjonesBSU
closed
7 months ago
3
Add simple finegraining for UA systems
#44
jennyfothergill
opened
2 years ago
1
[pre-commit.ci] pre-commit autoupdate
#43
pre-commit-ci[bot]
closed
2 years ago
0
Add version tracking through git
#42
jennyfothergill
closed
2 years ago
1
Idea: non chemistry based grammar
#41
jennyfothergill
opened
2 years ago
0
Fix visualize method
#40
jennyfothergill
closed
10 months ago
0
[pre-commit.ci] pre-commit autoupdate
#39
pre-commit-ci[bot]
closed
2 years ago
0
Update build action to push to quay
#38
jennyfothergill
closed
2 years ago
0
[pre-commit.ci] pre-commit autoupdate
#37
pre-commit-ci[bot]
closed
2 years ago
0
[pre-commit.ci] pre-commit autoupdate
#36
pre-commit-ci[bot]
closed
2 years ago
0
Update docs
#35
jennyfothergill
closed
2 years ago
0
Update workflows
#34
jennyfothergill
closed
2 years ago
1
[pre-commit.ci] pre-commit autoupdate
#33
pre-commit-ci[bot]
closed
2 years ago
0
Set mass of CG_Compound and CG_System
#32
jennyfothergill
closed
2 years ago
1
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