cmelab grits issues - Githubissues

cmelab / grits

A toolkit for working with coarse-grain systems

https://grits.readthedocs.io

GNU General Public License v3.0

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issues

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Using `mapping` instead of `beads` to specify coarse-graining rules doesn't fill in the complete topology information in the output GSD file.

#82 chrisjonesBSU opened 2 months ago
0
[pre-commit.ci] pre-commit autoupdate

#81 pre-commit-ci[bot] opened 3 months ago
0
Map forces onto beads

#80 StephMcCallum opened 5 months ago
3
Update to freud 3.0, use `get_molecule_cluster` from cmeutils

#79 chrisjonesBSU closed 5 months ago
1
Fix versioning

#78 jennyfothergill closed 7 months ago
0
Add docker builder

#77 jennyfothergill closed 7 months ago
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Move container to ghcr

#76 jennyfothergill closed 7 months ago
1
Fix RTD build

#75 jennyfothergill closed 7 months ago
2
Add stride parameter when saving coarse-grained trajectories

#74 chrisjonesBSU closed 7 months ago
1
[pre-commit.ci] pre-commit autoupdate

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

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

#71 pre-commit-ci[bot] closed 7 months ago
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Fix parameter name passed in `visualize` for showing ports

#70 chrisjonesBSU closed 8 months ago
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[pre-commit.ci] pre-commit autoupdate

#69 pre-commit-ci[bot] closed 8 months ago
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Idea: fixed-index mapping

#68 erjank closed 9 months ago
3
[pre-commit.ci] pre-commit autoupdate

#67 pre-commit-ci[bot] closed 9 months ago
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Add a more informative warning about mass_scale

#66 eridanirojas opened 10 months ago
0
Save angle and dihedrals in CG snapshots

#65 marjanalbooyeh closed 10 months ago
1
[pre-commit.ci] pre-commit autoupdate

#64 pre-commit-ci[bot] closed 10 months ago
0
[pre-commit.ci] pre-commit autoupdate

#63 pre-commit-ci[bot] closed 11 months ago
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[pre-commit.ci] pre-commit autoupdate

#62 pre-commit-ci[bot] closed 11 months ago
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Update install instructions in the docs

#61 chrisjonesBSU closed 7 months ago
0
Change license file type and formatting, update `setup.py` file

#60 chrisjonesBSU closed 1 year ago
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[pre-commit.ci] pre-commit autoupdate

#59 pre-commit-ci[bot] closed 1 year ago
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clean up setup.py file for making conda-forge recipe

#58 chrisjonesBSU closed 1 year ago
0
Fix readthedocs build

#57 jennyfothergill closed 1 year ago
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[pre-commit.ci] pre-commit autoupdate

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

#55 pre-commit-ci[bot] closed 1 year ago
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Aniso CG implementation

#54 RainierBarrett closed 12 months ago
2
Update GSD version, and fix hydrogen mapping

#53 chrisjonesBSU closed 1 year ago
1
Mapping of mass from atomistic to cg beads failing because of how pybel smarts matching works

#52 chrisjonesBSU closed 1 year ago
0
Add Orientations to GRiTS

#51 NoahMontrose closed 12 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 1 year ago
0
[pre-commit.ci] pre-commit autoupdate

#47 pre-commit-ci[bot] closed 2 years 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 10 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 1 year ago
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[pre-commit.ci] pre-commit autoupdate

#39 pre-commit-ci[bot] closed 2 years ago
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Update build action to push to quay

#38 jennyfothergill closed 2 years ago
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[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
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Update docs

#35 jennyfothergill closed 3 years ago
0
Update workflows

#34 jennyfothergill closed 3 years ago
1
[pre-commit.ci] pre-commit autoupdate

#33 pre-commit-ci[bot] closed 3 years ago
0