Reorder deps, pin versions in environment.yml

Author: ifd3f

environment.yml

@@ -6,12 +6,14 @@ channels:
   - conda-forge
   - defaults
 dependencies:
-  - mdanalysis
+  # This must be specified FIRST to avoid packaging errors.
+  - psi4>=1.6.1,<1.7
+
+  - mdanalysis>=2.2.0,<2.3
   - numpy
   - openmm
   - pandas
   - pdbfixer
-  - psi4
   - pytest
   - pydantic
   - pytest-cov
@@ -28,4 +30,4 @@ dependencies:
   - pytest
   - pytest-cov
   - sphinx
-  - sphinx_rtd_theme
+  - sphinx_rtd_theme