arc env

environment.yml

@@ -1,41 +1,64 @@
 name: t3_env
 channels:
+  - defaults
+  - rmg
   - conda-forge
+  - cantera
+  - anaconda
 dependencies:
-  - python=3.7
-  - pydot
-  - cantera=2.6
-  - ca-certificates
-  - openssl
-  - ipython
-  - pyyaml
-  - rdkit >=2022.09.1
-  - quantities >=0.13.0
-  - certifi
-  - rmg::pyrdl
-  - scipy >=1.7.3
-  - mkl
-  - scikit-learn >=1.0.2
-  - mpmath >=1.3.0
+  - cairo
+  - cairocffi
+  - cantera::cantera=2.6
+  - conda-forge::cclib >=1.7.0
+  - rmg::chemprop
   - coolprop
-  - rmg::pydqed
+  - coverage
+  - cython >=0.25.2
+  - ffmpeg
+  - rmg::gprof2dot
+  - graphviz
+  - h5py
+  - jinja2
+  - 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
   - psutil
-  - rmg::pydas
-  - cclib >=1.7.2
-  - openbabel >=3.1.1
-  - lpsolve55
-  - numdifftools >=0.9.41
-  - qcelemental >=0.25.1
-  - paramiko
-  - py3dmol
-  - numpy >=1.21.6
-  - ase
+  - rmg::pydas >=1.0.2
+  - pydot
+  - rmg::pydqed >=1.0.1
+  - pymongo
+  - pyparsing
+  - rmg::pyrdl
+  - python >=3.7
+  - pyyaml
+  - rmg::quantities
+  - rmg::rdkit >=2020.03.3.0
+  - scikit-learn
+  - scipy
+  - rmg::symmetry
+  - xlrd
   - xlwt
-  - networkx
+  - anaconda::sphinx_rtd_theme
+  - anaconda::paramiko >=2.6.0
+  - conda-forge::py3dmol >= 0.8.0
+  - conda-forge::ase >=3.15.0, <=3.22.*
+  - anaconda::ipython
+  - anaconda::sphinx
+  - anaconda::sphinxcontrib-jsmath
+  - conda-forge::qcelemental
   - mako
-  - pytest
-  - rmg::symmetry
-  - matplotlib
+  - pytables
+  - anaconda::pytest
+  - conda-forge::pytest-cov
   - mkdocs-material >=5.1.7
   - mkdocs-material-extensions
   - mock