diff --git a/docs/getting-started/installation.md b/docs/getting-started/installation.md index dbd1d056..abbb39b8 100644 --- a/docs/getting-started/installation.md +++ b/docs/getting-started/installation.md @@ -51,7 +51,7 @@ mamba install -c openeye openeye-toolkits recommended to be installed unless you intend to train against data generated using a surrogate such as ANI: ```shell -mamba install -c conda-forge/label/libint_dev -c conda-forge psi4 +mamba install -c conda-forge/label/libint_dev -c conda-forge psi4 dftd3-python ``` [Psi4]: https://psicode.org/ @@ -66,13 +66,13 @@ compiled dependencies found in multiple channels. An alternative is to install e initially creating the environment using, with AmberTools: ```shell -mamba create -n bespokefit-env -c conda-forge/label/libint_dev -c conda-forge python=3.10 openff-bespokefit "qcportal <0.50" psi4 ambertools +mamba create -n bespokefit-env -c conda-forge/label/libint_dev -c conda-forge python=3.10 openff-bespokefit "qcportal <0.50" psi4 dftd3-python ambertools ``` or with OpenEye Toolkits: ```shell -mamba create -n bespokefit-env -c conda-forge-label/libint_dev -c conda-forge -c openeye python=3.10 openff-bespokefit "qcportal <0.50" psi4 openeye-toolkits +mamba create -n bespokefit-env -c conda-forge/label/libint_dev -c conda-forge -c openeye python=3.10 openff-bespokefit "qcportal <0.50" psi4 dftd3-python openeye-toolkits ``` ::: diff --git a/docs/getting-started/quick-start.md b/docs/getting-started/quick-start.md index 15197282..f82a7845 100644 --- a/docs/getting-started/quick-start.md +++ b/docs/getting-started/quick-start.md @@ -16,7 +16,7 @@ The recommended way to install `openff-bespokefit` is via the `mamba` package ma dependencies, and a good starting environment is: ```shell -mamba create -n bespokefit -y -c conda-forge mamba python=3.9 +mamba create -n bespokefit -y -c conda-forge mamba python=3.10 mamba activate bespokefit mamba install -y -c conda-forge openff-bespokefit xtb-python ambertools ```