Merge pull request #227 from OpenBioSim/sync_exscientia

Synchronise with Exscientia remote. [ci skip]

.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=3.10 ambertools gromacs "sire=2023.3.0" "alchemlyb>=2.1" pytest openff-interchange pint=0.21 rdkit "jaxlib>0.3.7" tqdm scikit-learn
+          mamba install -c conda-forge -c openbiosim/label/main biosimspace python=3.10 ambertools gromacs "sire=2023.4" "alchemlyb>=2.1" pytest openff-interchange pint=0.21 rdkit "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

requirements.txt

@@ -1,7 +1,7 @@
 # BioSimSpace runtime requirements.
 
 # main
-#sire~=2023.4.0
+#sire~=2023.4.2
 
 # devel
 sire==2023.5.0.dev

tests/IO/test_file_cache.py

@@ -87,7 +87,7 @@ def test_file_cache():
     has_amber is False or has_openff is False,
     reason="Requires AMBER and OpenFF to be installed",
 )
-def test_file_cache_mol_nuums():
+def test_file_cache_mol_nums():
     """
     Make sure that systems can be cached if they have the same UID, but
     contain different MolNUms.

tests/Sandpit/Exscientia/IO/test_file_cache.py

@@ -88,7 +88,7 @@ def test_file_cache():
     has_amber is False or has_openff is False,
     reason="Requires AMBER and OpenFF to be installed",
 )
-def test_file_cache_mol_nuums():
+def test_file_cache_mol_nums():
     """
     Make sure that systems can be cached if they have the same UID, but
     contain different MolNUms.