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Update environment.yml
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talagayev authored Sep 21, 2024
1 parent c9b891b commit 422ac08
Showing 1 changed file with 16 additions and 16 deletions.
32 changes: 16 additions & 16 deletions environment.yml
Original file line number Diff line number Diff line change
Expand Up @@ -10,22 +10,22 @@ dependencies:
- versioningit~=2.0
- pytest>=6.1.2
- pytest-runner
- numpy=1.23.4
- plip=2.3.0
- requests>=2.28.1
- rdkit>=2022.03.5
- mdtraj=1.9.7
- pdbfixer=1.8.1
- openff-toolkit=0.11.1
- openmmforcefields=0.11.2
- cudatoolkit>=11.7.0
- cuda-python>=11.7.1
- MDAnalysis>=2.3.0
- pytest-shutil>=1.7.0
- flask>=2.2.2
- cairosvg=2.7.1
- nglview=3.0.6
- numba>=0.59.1
- numpy
- plip
- requests
- rdkit
- mdtraj
- pdbfixer
- openff-toolkit
- openmmforcefields
- cudatoolkit
- cuda-python
- MDAnalysis
- pytest-shutil
- flask
- cairosvg
- nglview
- numba
- jupyter
# Add any additional runtime dependencies from pyproject.toml here
# - package_name=version
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