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Cache update docs #321

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3 changes: 3 additions & 0 deletions docs/releasehistory.md
Original file line number Diff line number Diff line change
Expand Up @@ -9,6 +9,9 @@ Releases follow the ``major.minor.micro`` scheme recommended by

<!-- ## Since last release -->

### Documentation Updates
* [#321] - Documents how to download pre-computed QC data and add it to the local cache, which can avoid the need for local calculcations. by [@jthorton]

### Bug fixes
* [#320] - Fixes a formatting issue ([#319]) when printing SMILES to summary table. by [@j-wags]

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22 changes: 22 additions & 0 deletions docs/users/bespoke-executor.md
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Expand Up @@ -111,6 +111,28 @@ corresponding environment variable [settings] are used instead.
[QCEngine]: http://docs.qcarchive.molssi.org/projects/QCEngine/en/stable/
[settings]: openff.bespokefit.utilities.Settings

(executor_qc_cache)=
## The QC Cache
Bespokefit makes extensive use of caching to speed up the parameterization process.
The generation of the training data is currently the slowest part of the workflow when running DFT calculations with
a high level of theory. To further speed up the process we provide an interface to seed the cache with results from
[QCArchive] which contains hundreds of torsiondrives. The `cache` command allows you to select a dataset and translate
it into local copies of the records which means your molecule data is not shared with QCArchive as the look up is done locally.

First you should start a Bespoke [executor](executor_using_cli) and specify the location of the working directory which will store the cache

```shell
openff-bespoke executor launch --directory bespoke
```

While this is running from another terminal run the cache update using any of the available datasets

```shell
openff-bespoke cache update --no-launch-redis --qcf-dataset "OpenFF-benchmark-ligand-fragments-v2.0" --qcf-address "https://api.qcarchive.molssi.org:443/"
```

[QCArchive]: https://qcarchive.molssi.org/

(executor_using_api)=
## Using the API

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