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Update metadata.yaml
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IAlibay authored Sep 21, 2024
1 parent 6a67064 commit 2b1594a
Showing 1 changed file with 5 additions and 8 deletions.
13 changes: 5 additions & 8 deletions mdakits/openmmdl/metadata.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -53,32 +53,29 @@ install:
## source code.
src_install:
- |
mamba install -c conda-forge
mamba install -c conda-forge
pip
setuptools>=61.0
versioningit~=2.0
pytest>=6.1.2
pytest-runner
numpy
plip
requests>=2.28.1
mdtraj
mdtraj
rdkit>=2022.03.5
pdbfixer
openff-toolkit
openmmforcefields
cudatoolkit>=11.7.0
cuda-python>=11.7.1
mdanalysis>=2.3.0
pytest-shutil>=1.7.0
flask>=2.2.2
cairosvg
nglview
numba>=0.59.1
jupyter
- pip install git+https://github.com/wolberlab/OpenMMDL

test_dependencies:
- mamba install pytest>=6.1.2 pytest-runner pytest-shutil>=1.7.0

## str: the package name used to import the mdakit
import_name: openmmdl

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