diff --git a/devtools/conda-envs/polymerist-minimal.yml b/devtools/conda-envs/polymerist-minimal.yml new file mode 100644 index 0000000..3282feb --- /dev/null +++ b/devtools/conda-envs/polymerist-minimal.yml @@ -0,0 +1,43 @@ +name: polymerist-minimal +channels: + - conda-forge + - openeye +dependencies: + # Basic Python dependencies + - python ==3.11.0 + - pip + - jupyterlab + + # Numerical libraries + - numpy + - pandas + - dgl >=1.0 + - networkx + + # MD engines + - openmm + - lammps + - mdtraj + + # Molecule building + - mbuild + - rdkit + + # Visualization + - pillow + - matplotlib + - ipywidgets ==8.0.4 # more recent versions don't work with Jupyter notebooks, for some reason + - py3Dmol + - nglview + + # 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