From 9af0366fd5555578af111b396d100c6843885000 Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Tue, 14 Nov 2023 12:14:48 -0600 Subject: [PATCH] Update installation docs --- docs/getting-started/installation.md | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/docs/getting-started/installation.md b/docs/getting-started/installation.md index 0f893acd..2dafdd3d 100644 --- a/docs/getting-started/installation.md +++ b/docs/getting-started/installation.md @@ -47,7 +47,7 @@ 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 psi4 -c conda-forge -c defaults psi4 +mamba install -c conda-forge/label/libint_dev -c conda-forge psi4 ``` [Psi4]: https://psicode.org/ @@ -62,14 +62,15 @@ 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 psi4 -c conda-forge -c defaults python=3.9 openff-bespokefit psi4 ambertools +mamba create -n bespokefit-env -c conda-forge/label/libint_dev -c conda-forge python=3.10 openff-bespokefit psi4 ambertools ``` or with OpenEye Toolkits: ```shell -mamba create -n bespokefit-env -c psi4 -c conda-forge -c defaults -c openeye python=3.9 openff-bespokefit psi4 openeye-toolkits +mamba create -n bespokefit-env -c conda-forge-label/libint_dev -c conda-forge -c openeye python=3.10 openff-bespokefit psi4 openeye-toolkits ``` + ::: #### XTB @@ -126,6 +127,7 @@ Create a custom conda environment which contains the required dependencies and a mamba env create --name openff-bespokefit --file devtools/conda-envs/test-env.yaml mamba activate openff-bespokefit ``` + Finally, install the package itself into the new environment: ```shell