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cmelab
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planckton
Reproducible exploration of organic photovoltaic morphology self-assembly using molecular dynamics.
GNU General Public License v3.0
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add a link to mosdef
#47
jennyfothergill
opened
3 years ago
0
Add tagged build workflows
#46
jennyfothergill
closed
3 years ago
0
Change the way remove hydrogens works
#45
jennyfothergill
closed
3 years ago
0
Fully support loading a compound from SMILES and outside forcefields
#44
jennyfothergill
closed
3 years ago
5
Initialize from smiles
#43
jennyfothergill
closed
3 years ago
0
clean up planckton and add linting checks to CI
#42
jennyfothergill
closed
3 years ago
2
Add container build for tagged versions
#41
jennyfothergill
closed
3 years ago
1
Add restart logic
#40
jennyfothergill
closed
3 years ago
2
trying with cuda image / mamba
#39
jennyfothergill
closed
3 years ago
0
Feat/gpu image
#38
jennyfothergill
closed
3 years ago
2
Update testing/instructions to use latest image
#37
jennyfothergill
closed
3 years ago
0
bump signac flow version
#36
jennyfothergill
closed
3 years ago
1
Add notebook example
#35
jennyfothergill
closed
2 years ago
3
Automate docker build with github actions
#34
jennyfothergill
closed
3 years ago
1
Updating to work with planckton-flow
#33
jennyfothergill
closed
3 years ago
1
examples are out of date
#32
jennyfothergill
closed
3 years ago
1
use ele for mass instead of to_parmed
#31
jennyfothergill
closed
3 years ago
2
debug forcefield issues: unparameterized dihedrals
#30
jennyfothergill
opened
3 years ago
0
Add support for rigid bodies with new create hoomd sim api
#29
jennyfothergill
closed
7 months ago
2
Add constrainmol to planckton workflow
#28
jennyfothergill
opened
3 years ago
0
Add notebook tutorial style example and add additional CI job to test it
#27
jennyfothergill
opened
3 years ago
0
Move away from using custom forcefields
#26
jennyfothergill
closed
3 years ago
0
blacken planckton and add black to CI
#25
jennyfothergill
closed
3 years ago
0
Create a GPU image
#24
mikemhenry
closed
3 years ago
13
Set up caching for docker images
#23
jennyfothergill
closed
3 years ago
1
Allow for more ways to specify density
#22
jennyfothergill
opened
3 years ago
2
add planckton gpu image
#21
jennyfothergill
closed
3 years ago
1
Fix/setup
#20
jennyfothergill
closed
3 years ago
1
Fix/setup
#19
jennyfothergill
closed
3 years ago
3
Isolate Container Python
#18
mikemhenry
closed
3 years ago
13
Fix/codecov
#17
jennyfothergill
closed
3 years ago
0
Increase codecoverage
#16
jennyfothergill
closed
3 years ago
2
Increase codecoverage
#15
jennyfothergill
closed
3 years ago
1
Feat/create hoomd sim
#14
jennyfothergill
closed
3 years ago
16
Remove cmeutils from requirements
#13
jennyfothergill
closed
3 years ago
3
delete branch "beta"
#12
jennyfothergill
closed
3 years ago
2
Feat/unyt
#11
jennyfothergill
closed
3 years ago
7
update contributors.md
#10
jennyfothergill
closed
3 years ago
1
TODOs
#9
jennyfothergill
closed
3 years ago
0
Update/env
#8
jennyfothergill
closed
3 years ago
1
tests - cleanup and parallelize
#7
jennyfothergill
opened
3 years ago
1
for mass use ele package instead of to_parmed
#6
jennyfothergill
closed
3 years ago
1
Create option to run an annealed simulation
#5
chrisjonesBSU
closed
2 years ago
0
switch from using init.hoomdxml to create_hoomd_sim
#4
jennyfothergill
closed
3 years ago
1
add unyt
#3
jennyfothergill
closed
3 years ago
0
drop cme_utils as requirement
#2
jennyfothergill
closed
3 years ago
1
use master as base branch
#1
jennyfothergill
closed
3 years ago
0
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