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GitHub / rwsmith7531 / reproducibility_study
Repo for data collection, discussion, etc for a MoSDeF reproducibility study.
JSON API: https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/rwsmith7531%2Freproducibility_study
Fork of mosdef-hub/reproducibility_study
Stars: 0
Forks: 0
Open Issues: 0
License: mit
Language: Python
Repo Size: 76.8 MB
Dependencies:
33
Created: almost 3 years ago
Updated: over 2 years ago
Last pushed: about 1 year ago
Last synced: about 1 year ago
Files
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Readme
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Dependencies
.github/workflows/main.yml
actions
- actions/checkout v2 composite
- conda-incubator/setup-miniconda v2 composite
environment.yml
conda
- constrainmol
- ele
- foyer >=0.9.4
- freud 2.6.2.*
- gmso
- gromacs 2020.6.*
- gsd
- h5py
- jinja2
- jupyter
- lammps
- matplotlib
- mbuild >=0.13.0
- mdtraj
- mosdef_cassandra
- numpy
- openmm >=7.6
- packmol >=18
- pandas
- panedr
- parmed >=3.4.3
- pymbar 3.0.5.*
- pytest
- python 3.8.*
- rdkit
- scipy
- seaborn
- signac
- signac-dashboard
- signac-flow
- unyt