diff --git a/README.md b/README.md index f91b3e2..e610214 100644 --- a/README.md +++ b/README.md @@ -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/openmmforcefields@0.12.0 ->#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