From 53e834104fbdb5114568ad8dd0d28262a4bd9860 Mon Sep 17 00:00:00 2001 From: Timotej Bernat Date: Tue, 10 Sep 2024 13:49:19 -0600 Subject: [PATCH] Fixed indentation in test-env.yml --- devtools/conda-envs/test-env.yml | 66 ++++++++++++++++---------------- 1 file changed, 33 insertions(+), 33 deletions(-) diff --git a/devtools/conda-envs/test-env.yml b/devtools/conda-envs/test-env.yml index 4b320bf..031b1fc 100644 --- a/devtools/conda-envs/test-env.yml +++ b/devtools/conda-envs/test-env.yml @@ -1,7 +1,7 @@ name: test channels: - - conda-forge - - openeye + - conda-forge + - openeye dependencies: # Basic Python dependencies - python @@ -13,38 +13,38 @@ dependencies: - pytest-cov - codecov - # Numerical libraries - - numpy - - pandas - - dgl >=1.0 - - networkx - - anytree - - # MD engines - - openmm - - lammps - - mdtraj + # Numerical libraries + - numpy + - pandas + - dgl >=1.0 + - networkx + - anytree - # Molecule building - - mbuild - - rdkit - - openeye-toolkits # TODO: consider making this optional? + # MD engines + - openmm + - lammps + - mdtraj - # Visualization - - pillow - - matplotlib - - ipywidgets ==8.0.4 # more recent versions don't work with Jupyter notebooks, for some reason - - py3Dmol - - nglview ==3.0.6 + # Molecule building + - mbuild + - rdkit + - openeye-toolkits # TODO: consider making this optional? - # OpenFF stack - - openff-toolkit ~=0.16 - - openff-interchange >=0.3.28 - - openff-nagl + # Visualization + - pillow + - matplotlib + - ipywidgets ==8.0.4 # more recent versions don't work with Jupyter notebooks, for some reason + - py3Dmol + - nglview ==3.0.6 - # Chemical database queries - - cirpy - - pubchempy - - chemspipy - - pip: - - espaloma-charge ==0.0.8 \ No newline at end of file + # OpenFF stack + - openff-toolkit ~=0.16 + - openff-interchange >=0.3.28 + - openff-nagl + + # Chemical database queries + - cirpy + - pubchempy + - chemspipy + - pip: + - espaloma-charge ==0.0.8 \ No newline at end of file