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Update installation docs #299

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merged 3 commits into from
Nov 14, 2023
Merged

Update installation docs #299

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9af0366
Update installation docs
mattwthompson Nov 14, 2023
b46abe7
Include QCPortal constraint
mattwthompson Nov 14, 2023
9ff9b05
Add note on Apple Silicon
mattwthompson Nov 14, 2023
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16 changes: 11 additions & 5 deletions docs/getting-started/installation.md
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Expand Up @@ -11,11 +11,15 @@ 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).

:::{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).

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I couldn't get the one-liners to work on osx-arm64. I think this is worth mentioning here whether or not everything works on Apple Silicon.

### Fragmentation Backends

#### AmberTools Antechamber
Expand Down Expand Up @@ -47,7 +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 psi4 -c conda-forge -c defaults psi4
mamba install -c conda-forge/label/libint_dev -c conda-forge psi4
```

[Psi4]: https://psicode.org/
Expand All @@ -62,14 +66,15 @@ 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 "qcportal <0.50" 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 "qcportal <0.50" psi4 openeye-toolkits
```

:::

#### XTB
Expand Down Expand Up @@ -126,8 +131,9 @@ 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
python setup.py develop
python -m pip install -e .
```