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Fixed indentation in test-env.yml
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timbernat committed Sep 10, 2024
1 parent c6a0b64 commit 53e8341
Showing 1 changed file with 33 additions and 33 deletions.
66 changes: 33 additions & 33 deletions devtools/conda-envs/test-env.yml
Original file line number Diff line number Diff line change
@@ -1,7 +1,7 @@
name: test
channels:
- conda-forge
- openeye
- conda-forge
- openeye
dependencies:
# Basic Python dependencies
- python
Expand All @@ -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
# 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

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