Commit 49a1024b authored by Peter Eastman's avatar Peter Eastman
Browse files

Combined conda install commands

parent b7eaee92

devtools/conda-recipe/deepchem/meta.yaml

+2 −2
Original line number Diff line number Diff line
@@ -21,7 +21,7 @@ requirements: 
  run:

    - python {{ python }}

    - pdbfixer

    - mdtraj

    - mdtraj ==1.9.1

    - joblib ==0.11

    - scikit-learn ==0.19.1

    - networkx ==2.1
@@ -33,7 +33,7 @@ requirements: 
    - requests ==2.18.4

    - simdna ==0.4.2

    - jupyter=1.0.0

    - rdkit ==2019.03.1.0

    - rdkit





about:

scripts/install_deepchem_conda.sh

+5 −4
Original line number Diff line number Diff line
@@ -41,11 +41,12 @@ if [[ "$unamestr" == 'Darwin' ]]; then 
   source activate $envname

fi



conda install -y -q -c omnia pdbfixer

yes | pip install --upgrade pip

conda install -y -q -c deepchem mdtraj

conda install -y -q -c rdkit rdkit=2019.03.1.0

conda install -y -q -c conda-forge joblib=0.11 \

conda install -y -q -c deepchem -c omnia -c rdkit -c conda-forge \

    mdtraj=1.9.1 \

    pdbfixer \

    rdkit \

    joblib=0.11 \

    six=1.11.0 \

    scikit-learn=0.19.1 \

    networkx=2.1 \

CRA Git | Maintained and supported by SUSTech CRA and CCSE