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Fix install instructions #308

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merged 3 commits into from
Dec 6, 2023
Merged

Fix install instructions #308

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0659dd6
fix install instructions
j-wags Dec 5, 2023
7ed4e64
add dftd3 install more places
j-wags Dec 5, 2023
a553113
update docs to recommend getting dftd3-python from conda-forge
j-wags Dec 6, 2023
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6 changes: 3 additions & 3 deletions docs/getting-started/installation.md
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Expand Up @@ -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/
Expand All @@ -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
```

:::
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2 changes: 1 addition & 1 deletion docs/getting-started/quick-start.md
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Expand Up @@ -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
```
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