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Update mdakits/mdsapt/metadata.yaml
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Co-authored-by: Irfan Alibay <[email protected]>
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orbeckst and IAlibay authored Jul 2, 2024
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2 changes: 1 addition & 1 deletion mdakits/mdsapt/metadata.yaml
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Expand Up @@ -38,7 +38,7 @@ install:
## source code.
src_install:
# required dependencies from environment.yaml
- mamba install -c conda-forge psi4 >= 1.9.1, mdanalysis >=2.7.0, rdkit >=2023.09.5, openmm >=8.1.1, pdbfixer >=1.9, numpy, click, pandas, pyarrow, pyyaml
- mamba install -c conda-forge "psi4>= 1.9.1" "mdanalysis >=2.7.0" "rdkit >=2023.09.5" "openmm >=8.1.1" "pdbfixer >=1.9" numpy click pandas pyarrow pyyaml
- pip install git+https://github.com/calpolyccg/MDSAPT@master
## str: the package name used to import the mdakit
import_name: mdsapt
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