Merge pull request #51 from molssi-seamm/dev

Added Energy/Temperature transformations for thermochemistry
molssi-seamm · Jun 5, 2023 · ae7ce32 · ae7ce32
2 parents f755a7f + da47944
commit ae7ce32
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diff --git a/HISTORY.rst b/HISTORY.rst
@@ -2,6 +2,9 @@
 History
 =======
 
+2023.6.4 -- Added more unit conversions to support thermochemistry
+  * added E_h/K --> kJ/mol/K
+
 2023.4.6 -- Added more unit conversions to support Buckingham potentials
   * added e.g. eV*Å^6 to kcal/mol*Å^6 to support Buckingham pontetials
 

diff --git a/seamm_util/units.py b/seamm_util/units.py
@@ -154,6 +154,7 @@
 _d.add_transformation("[mass] / [substance]", "[mass]", lambda ureg, x: x * factor)
 _d.add_transformation("[mass]", "[mass] / [substance]", lambda ureg, x: x / factor)
 
+# kJ/mol/Å --> eV/Å
 _d.add_transformation(
     "[length] * [mass] / [substance] / [time] ** 2",
     "[length] * [mass] / [time] ** 2",
@@ -165,6 +166,7 @@
     lambda ureg, x: x / factor,
 )
 
+# kJ/mol --> eV
 _d.add_transformation(
     "[length] ** 2 * [mass] / [substance] / [time] ** 2",
     "[length] ** 2 * [mass] / [time] ** 2",
@@ -176,6 +178,18 @@
     lambda ureg, x: x / factor,
 )
 
+# kJ/mol/K --> eV/K
+_d.add_transformation(
+    "[length] ** 2 * [mass] / [substance] / [temperature] / [time] ** 2",
+    "[length] ** 2 * [mass] / [temperature] / [time] ** 2",
+    lambda ureg, x: x * factor,
+)
+_d.add_transformation(
+    "[length] ** 2 * [mass] / [temperature] / [time] ** 2",
+    "[length] ** 2 * [mass] / [substance] / [temperature] / [time] ** 2",
+    lambda ureg, x: x / factor,
+)
+
 # kJ/mol/Å^2 --> eV/Å^2
 _d.add_transformation(
     "[mass] / [substance] / [time] ** 2",