From d4da78fd2db27047a623bccb9b5c9b9a4569fbd5 Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Fri, 15 Dec 2023 13:36:24 -0600 Subject: [PATCH] Use Psi4 1.9 in documentation --- docs/getting-started/installation.md | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/docs/getting-started/installation.md b/docs/getting-started/installation.md index abbb39b8..2fc1188e 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 dftd3-python +mamba install -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 dftd3-python ambertools +mamba create -n bespokefit-env -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 dftd3-python openeye-toolkits +mamba create -n bespokefit-env -c conda-forge -c openeye python=3.10 openff-bespokefit "qcportal <0.50" psi4 dftd3-python openeye-toolkits ``` :::