cmelab flowerMD issues - Githubissues

cmelab / flowerMD

Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.

https://flowermd.readthedocs.io/en/latest/

GNU General Public License v3.0

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[pre-commit.ci] pre-commit autoupdate

#162 pre-commit-ci[bot] closed 5 days ago
0
Add section to docs that goes over guidelines for writing custom `System` `Molecule` and `Forcefield` classes

#161 chrisjonesBSU opened 1 week ago
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adding new class to flowerMD

#160 lestes1118 opened 1 week ago
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[pre-commit.ci] pre-commit autoupdate

#159 pre-commit-ci[bot] closed 1 week ago
0
[pre-commit.ci] pre-commit autoupdate

#158 pre-commit-ci[bot] closed 2 weeks ago
0
[pre-commit.ci] pre-commit autoupdate

#157 pre-commit-ci[bot] closed 3 weeks ago
0
[pre-commit.ci] pre-commit autoupdate

#156 pre-commit-ci[bot] closed 1 month ago
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[pre-commit.ci] pre-commit autoupdate

#155 pre-commit-ci[bot] closed 1 month ago
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Changing ff causes error in apply_forcefield method

#154 marjanalbooyeh opened 1 month ago
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Can't type p3ht

#153 StephMcCallum opened 1 month ago
4
[pre-commit.ci] pre-commit autoupdate

#152 pre-commit-ci[bot] closed 1 month ago
0
[pre-commit.ci] pre-commit autoupdate

#151 pre-commit-ci[bot] closed 1 month ago
0
[pre-commit.ci] pre-commit autoupdate

#150 pre-commit-ci[bot] closed 2 months ago
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Add data structure to save and restart a simulation.

#149 chrisjonesBSU closed 1 month ago
1
Add support for mBuild's periodic polymer bonding

#148 chrisjonesBSU closed 2 months ago
0
[pre-commit.ci] pre-commit autoupdate

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

#146 pre-commit-ci[bot] closed 2 months ago
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Fix name in `environment.yml` file.

#145 chrisjonesBSU closed 2 months ago
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Update dependancies

#144 chrisjonesBSU closed 2 months ago
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[pre-commit.ci] pre-commit autoupdate

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

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

#141 pre-commit-ci[bot] closed 3 months ago
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[pre-commit.ci] pre-commit autoupdate

#140 pre-commit-ci[bot] closed 3 months ago
0
[pre-commit.ci] pre-commit autoupdate

#139 pre-commit-ci[bot] closed 3 months ago
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Add ruff-precommit, remove pydocstyle

#138 chrisjonesBSU closed 3 months ago
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Add unit class to FlowerMD and allow using real units in Simulation runs

#137 marjanalbooyeh opened 4 months ago
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Add units to FlowerMD

#136 marjanalbooyeh opened 4 months ago
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Update MacOS images used in os-matrix in CI workflow

#135 chrisjonesBSU closed 4 months ago
0
[pre-commit.ci] pre-commit autoupdate

#134 pre-commit-ci[bot] closed 4 months ago
0
[pre-commit.ci] pre-commit autoupdate

#133 pre-commit-ci[bot] closed 4 months ago
0
Release 1.3.0; update environment files.

#132 chrisjonesBSU closed 5 months ago
0
1.3.0 Release and update environment.yml files

#131 chrisjonesBSU closed 5 months ago
2
[pre-commit.ci] pre-commit autoupdate

#130 pre-commit-ci[bot] closed 5 months ago
0
Fix `Lattice` system class for coarse-grained molecules

#129 chrisjonesBSU closed 5 months ago
1
`Lattice` doesn't work with coarse-grained molecules

#128 chrisjonesBSU closed 5 months ago
0
Including testing tutorial notebooks in PR unit CI workflow

#127 chrisjonesBSU closed 5 months ago
16
Change `run_update_volume` to use the new box parameter in `hoomd.update. BoxResize`

#126 chrisjonesBSU opened 5 months ago
0
Bug fix in `Interface` to duplicate and shift along the correct axis

#125 chrisjonesBSU closed 5 months ago
1
Fix random seed syntax

#124 chrisjonesBSU closed 5 months ago
1
Update README

#123 chrisjonesBSU closed 5 months ago
0
Add welding images to README

#122 chrisjonesBSU closed 5 months ago
0
Add images dir in docs, add a few welding and surface wetting png files.

#121 chrisjonesBSU closed 5 months ago
0
[pre-commit.ci] pre-commit autoupdate

#120 pre-commit-ci[bot] closed 5 months ago
0
Allow using real temperature and real time length in simulation

#119 marjanalbooyeh closed 4 months ago
1
Add type check for forcefield parameter in `Simulation`

#118 chrisjonesBSU closed 6 months ago
1
Update installation guide and add citation

#117 marjanalbooyeh closed 6 months ago
0
[pre-commit.ci] pre-commit autoupdate

#116 pre-commit-ci[bot] closed 6 months ago
0
Add classes for some of the OPV molecules we had in Planckton

#115 chrisjonesBSU opened 7 months ago
0
[pre-commit.ci] pre-commit autoupdate

#114 pre-commit-ci[bot] closed 7 months ago
1
We can now use two GSD files in `welding.Interface`

#113 chrisjonesBSU closed 7 months ago
1