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kntkb committed Feb 12, 2024
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espfit
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Infrastruture to train espaloma with experimental observables


### Installation
>mamba create -n espfit python=3.11
>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
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