arc_env

environment.yml

@@ -4,64 +4,61 @@ channels:
   - rmg
   - conda-forge
   - cantera
+  - anaconda
 dependencies:
   - cairo
   - cairocffi
-  - ffmpeg
-  - xlrd
-  - xlwt
-  - h5py
-  - graphviz
-  - markupsafe
-  - psutil
-  - conda-forge::ncurses
-  - conda-forge::suitesparse
+  - cantera::cantera=2.6
+  - conda-forge::cclib >=1.7.0
+  - rmg::chemprop
   - coolprop
-  - conda-forge::mopac
-  - conda-forge::cclib >=1.6.3,<1.8.0
-  - conda-forge::openbabel >= 3
-  - conda-forge::julia=1.9.1
-  - conda-forge::pyjulia >=0.6
-  - python >=3.7
   - coverage
   - cython >=0.25.2
-  - scikit-learn
-  - scipy <1.11
+  - ffmpeg
+  - rmg::gprof2dot
+  - graphviz
+  - h5py
   - jinja2
-  - pymongo
-  - pyparsing
-  - pyyaml
-  - networkx
-  - pytest
-  - pytest-cov
-  - pip
-  - pip:
-    - pytest-check
+  - jupyter
+  - rmg::lpsolve55
+  - markupsafe
   - matplotlib >=1.5
+  - conda-forge::mopac
   - mpmath
+  - rmg::muq2
+  - networkx
+  - rmg::numdifftools
+  - numpy==1.20.1
+  - conda-forge::openbabel >= 3
   - pandas
-  - conda-forge::gprof2dot
-  - conda-forge::numdifftools
-  - conda-forge::quantities
-  - conda-forge::muq
-  - conda-forge::lpsolve55
-  - conda-forge::ringdecomposerlib-python
-  - rmg::pydas >=1.0.3
-  - rmg::pydqed >=1.0.3
-  - rmg::pyrms
-  - rmg::symmetry
-  - rmg::diffeqpy
-  - nomkl
-  # T3:
+  - psutil
+  - rmg::pydas >=1.0.2
   - pydot
-  - cantera::cantera=2.6
-  - jupyter
+  - rmg::pydqed >=1.0.1
+  - pymongo
+  - pyparsing
+  - rmg::pyrdl
+  - python >=3.7
   - pyyaml
-  - conda-forge::rdkit >=2022.09.1
-  - qcelemental >=0.25.1
-  - paramiko
-  - py3dmol
-  - numpy >=1.10.0
+  - rmg::quantities
+  - rmg::rdkit >=2020.03.3.0
+  - scikit-learn
+  - scipy
+  - rmg::symmetry
+  - xlrd
+  - xlwt
+  - anaconda::sphinx_rtd_theme
+  - anaconda::paramiko >=2.6.0
+  - conda-forge::py3dmol >= 0.8.0
+  - conda-forge::ase >=3.15.0
+  - anaconda::ipython
+  - anaconda::sphinx
+  - anaconda::sphinxcontrib-jsmath
+  - conda-forge::qcelemental
   - mako
+  - pytables
+  - anaconda::pytest
+  - conda-forge::pytest-cov
+  # T3:
   - mkdocs-material >=5.1.7
   - mkdocs-material-extensions