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molmod
/
psiflow
scalable molecular simulation
https://molmod.github.io/psiflow/
MIT License
110
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7
forks
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Incorrect links
#40
SvenRogge
closed
2 weeks ago
1
Upload package on PyPI
#39
svandenhaute
opened
2 weeks ago
0
Scale masses for PIMD
#36
tbraeckevelt
opened
2 weeks ago
2
Parsl dependency pinned to a non-existent branch
#34
svandenhaute
closed
2 weeks ago
1
More verbose SLURM config generator + emphasize need for either container or worker_init
#33
svandenhaute
opened
4 weeks ago
0
PLUMED slows down i-PI simulations somehow
#32
svandenhaute
closed
4 weeks ago
0
Function
#30
svandenhaute
closed
1 month ago
0
Possible typo in README
#29
carajillu
closed
1 month ago
1
MACE not compatible with newest ASE release
#28
svandenhaute
closed
2 months ago
1
CP2K jobs slower with higher number of cores per worker
#27
svandenhaute
opened
3 months ago
9
type error on cp2k_input
#25
b-mazur
closed
4 weeks ago
2
Update examples to new API
#24
svandenhaute
closed
6 months ago
1
temperature ramp during sequential learning
#23
svandenhaute
closed
9 months ago
1
Some tests fail in CI for unknown reason
#22
svandenhaute
closed
10 months ago
1
Add `isort` section to `pyproject.toml`
#20
Andrew-S-Rosen
closed
10 months ago
0
Change configuration file to YAML format for better readability
#19
svandenhaute
closed
10 months ago
1
Update apptainer installation instructions
#18
Andrew-S-Rosen
closed
10 months ago
2
Add missing imports and remove unused ones
#17
Andrew-S-Rosen
closed
10 months ago
0
Run `isort .` on the repo
#16
Andrew-S-Rosen
closed
10 months ago
0
Add copy button for code blocks in docs
#15
Andrew-S-Rosen
closed
10 months ago
0
Use of mutable kwargs throughout psiflow
#14
Andrew-S-Rosen
closed
4 weeks ago
4
[WIP] Apply `ruff` auto-fixes to remove unused imports and some minor cleanup
#13
Andrew-S-Rosen
closed
10 months ago
0
Undefined variables in `psiflow.utils`
#12
Andrew-S-Rosen
closed
10 months ago
2
Are there any development instructions?
#11
Andrew-S-Rosen
closed
10 months ago
2
Add missing type-hints to `apply_temperature_ramp`
#10
Andrew-S-Rosen
closed
10 months ago
0
Apptainer installation instructions could be clarified
#9
Andrew-S-Rosen
closed
10 months ago
0
Parsl version pin: is it needed?
#8
Andrew-S-Rosen
closed
10 months ago
5
off-by-one error in temperature ramps during SequentialLearning
#7
svandenhaute
closed
10 months ago
1
Support nonperiodic calculations
#6
svandenhaute
closed
1 year ago
1
VASP reference
#3
svandenhaute
closed
1 year ago
4
Torch multiprocessing interference
#2
svandenhaute
closed
1 year ago
0
Allegro support can be possible？
#1
Hongyu-yu
closed
1 year ago
12