From 0659dd612808ed0eca28d2ae88e0c000314656ff Mon Sep 17 00:00:00 2001 From: Jeff Wagner Date: Tue, 5 Dec 2023 12:31:39 -0800 Subject: [PATCH 1/3] fix install instructions --- docs/getting-started/installation.md | 4 ++-- docs/getting-started/quick-start.md | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/docs/getting-started/installation.md b/docs/getting-started/installation.md index dbd1d056..052ca94e 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 -c psi4 psi4 dftd3 ``` [Psi4]: https://psicode.org/ @@ -72,7 +72,7 @@ mamba create -n bespokefit-env -c conda-forge/label/libint_dev -c conda-forge py 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 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 ``` From 7ed4e64a96f681411b5be6154aa97c1403d1fde7 Mon Sep 17 00:00:00 2001 From: Jeff Wagner Date: Tue, 5 Dec 2023 12:34:49 -0800 Subject: [PATCH 2/3] add dftd3 install more places --- docs/getting-started/installation.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/getting-started/installation.md b/docs/getting-started/installation.md index 052ca94e..28312206 100644 --- a/docs/getting-started/installation.md +++ b/docs/getting-started/installation.md @@ -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 -c psi4 python=3.10 openff-bespokefit "qcportal <0.50" psi4 dftd3 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 -c psi4 python=3.10 openff-bespokefit "qcportal <0.50" psi4 dftd3 openeye-toolkits ``` ::: From a5531136f86a8f98f8ccd225457a418dbb117b72 Mon Sep 17 00:00:00 2001 From: Jeff Wagner Date: Wed, 6 Dec 2023 11:49:45 -0800 Subject: [PATCH 3/3] update docs to recommend getting dftd3-python from conda-forge --- 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 28312206..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 -c psi4 psi4 dftd3 +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 -c psi4 python=3.10 openff-bespokefit "qcportal <0.50" psi4 dftd3 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 -c psi4 python=3.10 openff-bespokefit "qcportal <0.50" psi4 dftd3 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 ``` :::