Remove everything related to iodata

hjkgrp · Apr 24, 2024 · 5aedd7e · 5aedd7e
1 parent 91cc41c
commit 5aedd7e
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Showing 3 changed files with 2 additions and 312 deletions.
diff --git a/devtools/conda-envs/mols.yml b/devtools/conda-envs/mols.yml
@@ -2,13 +2,13 @@ channels:
   - conda-forge
 dependencies:
   - openbabel
-  - tensorflow-base > 2.0
+  - tensorflow-base >2.0
   - scikit-learn
   - pyyaml
   - pandas
   - scipy
   - libffi
-  - networkx >= 2.7
+  - networkx >=2.7
   - importlib_resources
   - pip
   - pip:
@@ -28,8 +28,5 @@ dependencies:
   #- pytorch::pytorch
   #- hyperopt
   # QM interfaces
-  - theochem::iodata
   - xtb
   #- psi4::psi4
-  # molscontrol
-  - scikit-image
diff --git a/molSimplify/Scripts/in_b3lyp_usetc.py b/molSimplify/Scripts/in_b3lyp_usetc.py
diff --git a/molSimplify/Scripts/molden2psi4wfn.py b/molSimplify/Scripts/molden2psi4wfn.py