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@@ -12,20 +12,18 @@ Infrastruture to train espaloma with experimental observables | |
### Installation | ||
>mamba create -n espfit python=3.11 | ||
>mamba install -c conda-forge espaloma=0.3.2 | ||
>#uninstall openff-toolkit and install a customized version to support dgl graphs created using openff-toolkit=0.10.6 | ||
>conda uninstall --force openff-toolkit | ||
>pip install git+https://github.com/kntkb/openff-toolkit.git@7e9d0225782ef723083407a1cbf1f4f70631f934 | ||
>#install openeye-toolkit | ||
>mamba install openeye-toolkits -c openeye | ||
>#uninstall openmmforcefields if < 0.12.0 | ||
>conda uninstall --force openmmforcefields | ||
>#use pip instead of mamba to avoid dependency issues with ambertools and python | ||
>pip install git+https://github.com/openmm/[email protected] | ||
>#install openmmtools | ||
>mamba install openmmtools | ||
>#install barnaba | ||
>mamba install barnaba | ||
#### Notes | ||
- `openff-toolkit` is re-installed with a customized version to support dgl graphs created using `openff-toolkit=0.10.6` | ||
- `openmmforcefields` is reinstalled if the version is `<0.12.0` using pip to avoid dependency issues with `ambertools` and `python`. espaloma functionalities are better supported after `>=0.12.0`. | ||
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### Quick Usage | ||
```python | ||
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