From 0fe2fe4a841abfee79a488829862a7226cae9690 Mon Sep 17 00:00:00 2001 From: Finlay Clark Date: Fri, 1 Sep 2023 12:47:05 +0000 Subject: [PATCH] Fix sandpit CI --- .github/workflows/Sandpit_exs.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/Sandpit_exs.yml b/.github/workflows/Sandpit_exs.yml index fa90be7ec..a3207315d 100644 --- a/.github/workflows/Sandpit_exs.yml +++ b/.github/workflows/Sandpit_exs.yml @@ -35,7 +35,7 @@ jobs: - name: Install dependency run: | - mamba install -c conda-forge -c openbiosim/label/main biosimspace python=3.8 ambertools gromacs "sire=2023.2.2" alchemlyb pytest pyarrow "typing-extensions!=4.6.0" openff-interchange pint=0.21 "rdkit<2023" "jaxlib>0.3.7" tqdm scikit-learn + mamba install -c conda-forge -c openbiosim/label/main biosimspace python=3.8 ambertools gromacs "sire>=2023.2" alchemlyb pytest pyarrow "typing-extensions!=4.6.0" openff-interchange pint=0.21 "rdkit<2023" "jaxlib>0.3.7" tqdm python -m pip install git+https://github.com/Exscientia/MDRestraintsGenerator.git # For the testing of BSS.FreeEnergy.AlchemicalFreeEnergy.analysis python -m pip install https://github.com/alchemistry/alchemtest/archive/master.zip