cmelab planckton issues

cmelab / planckton

Reproducible exploration of organic photovoltaic morphology self-assembly using molecular dynamics.

GNU General Public License v3.0

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[pre-commit.ci] pre-commit autoupdate

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

#96 pre-commit-ci[bot] closed 1 year ago
0
[pre-commit.ci] pre-commit autoupdate

#95 pre-commit-ci[bot] closed 1 year ago
0
Update Planckton to use HOOMD 3

#94 gwenwhite closed 7 months ago
2
[pre-commit.ci] pre-commit autoupdate

#93 pre-commit-ci[bot] closed 2 years ago
0
Added a function in Pack to stack compounds and build a single layer

#92 chemicalfiend closed 2 years ago
3
Add y6 (qubekit parameters)

#91 gwenwhite closed 2 years ago
2
[pre-commit.ci] pre-commit autoupdate

#90 pre-commit-ci[bot] closed 2 years ago
0
[pre-commit.ci] pre-commit autoupdate

#89 pre-commit-ci[bot] closed 2 years ago
0
Switch error about typed compounds to warning

#88 jennyfothergill closed 2 years ago
1
Sync first frames of gsd and logfile writer

#87 jennyfothergill opened 2 years ago
0
Added BTO parameters to gaff forcefield

#86 gwenwhite closed 2 years ago
4
[pre-commit.ci] pre-commit autoupdate

#85 pre-commit-ci[bot] closed 2 years ago
1
[pre-commit.ci] pre-commit autoupdate

#84 pre-commit-ci[bot] closed 2 years ago
0
Allow for flexible environment in testing

#83 jennyfothergill closed 2 years ago
0
Add Y6 structure

#82 jennyfothergill closed 7 months ago
2
[pre-commit.ci] pre-commit autoupdate

#81 pre-commit-ci[bot] closed 2 years ago
0
[pre-commit.ci] pre-commit autoupdate

#80 pre-commit-ci[bot] closed 2 years ago
0
[pre-commit.ci] pre-commit autoupdate

#79 pre-commit-ci[bot] closed 2 years ago
0
Update itic structures

#78 jennyfothergill closed 2 years ago
1
[pre-commit.ci] pre-commit autoupdate

#77 pre-commit-ci[bot] closed 2 years ago
0
[pre-commit.ci] pre-commit autoupdate

#76 pre-commit-ci[bot] closed 2 years ago
0
Fix rescale velocities

#75 jennyfothergill closed 2 years ago
4
Fix hydrogen removal

#74 jennyfothergill closed 2 years ago
1
Switch assert to Error

#73 jennyfothergill opened 2 years ago
0
Allow temperature ramp

#72 jennyfothergill closed 2 years ago
3
[pre-commit.ci] pre-commit autoupdate

#71 pre-commit-ci[bot] closed 2 years ago
0
Fix error in mass

#70 jennyfothergill closed 2 years ago
1
Fix gaff import

#69 jennyfothergill closed 3 years ago
1
Bump foyer version to fix openmm

#68 jennyfothergill closed 3 years ago
0
Add rcut with reasonable default

#67 jennyfothergill closed 3 years ago
1
Simulation.run returns True when finished

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

#65 pre-commit-ci[bot] closed 3 years ago
0
Fix r_cut value

#64 jennyfothergill closed 3 years ago
0
[pre-commit.ci] pre-commit autoupdate

#63 pre-commit-ci[bot] closed 3 years ago
0
[pre-commit.ci] pre-commit autoupdate

#62 pre-commit-ci[bot] closed 3 years ago
0
[pre-commit.ci] pre-commit autoupdate

#61 pre-commit-ci[bot] closed 3 years ago
0
Support removal of Hydrogens when using gaff forcefield

#60 chrisjonesBSU closed 3 years ago
1
Plan to move away from gaff-custom forcefield and *_typed.mol2 compounds

#59 chrisjonesBSU opened 3 years ago
1
Allow custom forcefield file to be used

#58 chrisjonesBSU closed 3 years ago
1
Fix the way unyt quantities are serialized

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

#56 pre-commit-ci[bot] closed 3 years ago
0
make unyt quantities better with signac

#55 jennyfothergill closed 3 years ago
0
verify that n_compounds/density is working with mixtures.

#54 jennyfothergill closed 3 years ago
1
Allow neighborlist type to be passed in as a kwarg

#53 jennyfothergill closed 2 years ago
3
[pre-commit.ci] pre-commit autoupdate

#52 pre-commit-ci[bot] closed 3 years ago
0
Allow neighborlist to be a kwarg

#51 jennyfothergill closed 2 years ago
0
[pre-commit.ci] pre-commit autoupdate

#50 pre-commit-ci[bot] closed 3 years ago
0
Make it easier to provide input files with planckton-flow

#49 jennyfothergill closed 3 years ago
0
Generalize workflow to be better able to work with coarse graining

#48 jennyfothergill opened 3 years ago
0