Merge pull request #49 from paulsaxe/main

Restructured so can run in containers.
molssi-seamm · Jan 18, 2024 · 8c4652f · 8c4652f
2 parents da8f3ee + 434c36a
commit 8c4652f
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diff --git a/HISTORY.rst b/HISTORY.rst
@@ -1,6 +1,8 @@
 =======
 History
 =======
+2024.1.18 -- Restructured to support running in containers.
+
 2023.11.7 -- Bugfix: properties that are constant
    * A property, such as the total energy, can be a constant over an MD run due to
      precision of the trajectory. This caused errors because the autocorrelation

diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml
@@ -10,7 +10,6 @@ dependencies:
 
   # SEAMM
   - kim-query
-  - psutil
   - pymbar>=4.0
   - seamm
   - seamm-ff-util
@@ -30,5 +29,6 @@ dependencies:
 
   # Pip-only installs
   - pip:
+    - seamm-exec
     # Documentation
     - sphinx-copybutton