Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Fix install instructions #308

Merged
merged 3 commits into from
Dec 6, 2023
Merged

Fix install instructions #308

Show file tree
Hide file tree
Changes from 2 commits
Commits
Show all changes
3 commits
Select commit Hold shift + click to select a range
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
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
6 changes: 3 additions & 3 deletions docs/getting-started/installation.md
View file
Open in desktop
Original file line number Diff line number Diff line change
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
```

:::
Expand Down
2 changes: 1 addition & 1 deletion docs/getting-started/quick-start.md
View file
Open in desktop
Original file line number Diff line number Diff line change
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
```
Expand Down