From 9af0366fd5555578af111b396d100c6843885000 Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Tue, 14 Nov 2023 12:14:48 -0600 Subject: [PATCH 1/3] 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 From b46abe7e447a77261c353f0a180ff917707a4ebe Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Tue, 14 Nov 2023 12:18:22 -0600 Subject: [PATCH 2/3] Include QCPortal constraint --- docs/getting-started/installation.md | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/docs/getting-started/installation.md b/docs/getting-started/installation.md index 2dafdd3d..83b46ff7 100644 --- a/docs/getting-started/installation.md +++ b/docs/getting-started/installation.md @@ -11,7 +11,7 @@ the two sections below ("Fragmentation Backends" and "Reference Data Generators") ```shell -mamba install -c conda-forge openff-bespokefit +mamba install -c conda-forge openff-bespokefit "qcportal <0.50" ``` If you do not have Mamba installed, see the [OpenFF installation documentation](openff.docs:install). @@ -62,13 +62,13 @@ 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 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 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 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 ``` ::: @@ -131,5 +131,5 @@ mamba activate openff-bespokefit Finally, install the package itself into the new environment: ```shell -python setup.py develop +python -m pip install -e . ``` From 9ff9b05fe1a57bb165a4b2ed8e8166eacdee401c Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Tue, 14 Nov 2023 12:21:33 -0600 Subject: [PATCH 3/3] Add note on Apple Silicon --- docs/getting-started/installation.md | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/docs/getting-started/installation.md b/docs/getting-started/installation.md index 83b46ff7..6447c324 100644 --- a/docs/getting-started/installation.md +++ b/docs/getting-started/installation.md @@ -16,6 +16,10 @@ mamba install -c conda-forge openff-bespokefit "qcportal <0.50" If you do not have Mamba installed, see the [OpenFF installation documentation](openff.docs:install). +:::{warning} + +Some upstream dependencies may not be supported on Apple Silicon. To force `mamba` to use the use of the Rosetta emulation layer, use `CONDA_SUBDIR=osx-64`, which is described in more detail [here](https://docs.openforcefield.org/en/latest/install.html#openff-on-apple-silicon-and-arm). + ### Fragmentation Backends #### AmberTools Antechamber