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update installation memo
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kntkb committed Mar 16, 2024
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Expand Up @@ -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`.


### Quick Usage
```python
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