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