Merge pull request #36 from molssi-seamm/dev

Support for running in containers and writing input only.
molssi-seamm · Jan 19, 2024 · 4073d8c · 4073d8c
2 parents 597d93e + 18e453a
commit 4073d8c
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diff --git a/HISTORY.rst b/HISTORY.rst
@@ -1,6 +1,10 @@
 =======
 History
 =======
+2024.1.18 -- Support for running in containers and writing input only.
+    * Added new property: scaled dipole.
+    * Added option to write the input file and not run DFTB+
+
 2023.11.10 -- Standard structure handling and cleaned up output
     * Switched to standard structure handling and naming, giving consistent options
       across SEAMM.
@@ -15,7 +19,7 @@ History
 
 2023.11.7 -- Added structure to orbital and density plots
     * The Dashboard expects 'structure.sdf' in order to display the structure with the
-      orbital or debsity plots from CUBE files.
+      orbital or density plots from CUBE files.
 
 2023.3.5 -- Fixed issues with bandstructure and DOS
     * The bandstructure and DOS substeps updated to work with changes in the underlying

diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml
@@ -8,7 +8,6 @@ dependencies:
 
   # molsystem requires, and only available via Conda.
   - hsd-python
-  - psutil
   - seamm
   - seamm-util
   - tabulate
@@ -27,6 +26,7 @@ dependencies:
   # Pip-only installs
   - pip:
     - cms_plots
+    - seamm-exec
     # Documentation
     - sphinx-copybutton
     - sphinxnotes-strike