Merge pull request #150 from molssi-seamm/dev

Bugfix: keeping the current name when updating a system.
molssi-seamm · Sep 27, 2023 · c78271c · c78271c
2 parents 7ff4dca + 92647ed
commit c78271c
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Showing 3 changed files with 6 additions and 4 deletions.
diff --git a/HISTORY.rst b/HISTORY.rst
@@ -1,6 +1,9 @@
 =======
 History
 =======
+2023.9.26.1 -- Bugfix: system naming
+    * Fixed a bug with keeping the current name when updating a system.
+
 2023.9.26 -- Added units to header in tables, and bugfixes.
     * The headers for table columns now include units when generated automatically when
       writing results. Existing columns are not changed.

diff --git a/seamm/node.py b/seamm/node.py
@@ -550,7 +550,7 @@ def get_system_configuration(
 
             # Attend to naming
             if "system name" in P:
-                if P["system name"] == "current name":
+                if P["system name"] == "keep current name":
                     pass
                 elif P["system name"] == "use SMILES string":
                     system.name = configuration.smiles
@@ -563,7 +563,7 @@ def get_system_configuration(
                     else:
                         system.name = str(P["system name"]).format(**kwargs)
             if "configuration name" in P:
-                if P["configuration name"] == "current name":
+                if P["configuration name"] == "keep current name":
                     pass
                 elif P["configuration name"] == "use SMILES string":
                     configuration.name = configuration.smiles

diff --git a/seamm/standard_parameters.py b/seamm/standard_parameters.py
@@ -50,11 +50,10 @@
         ),
     },
     "system name": {
-        "default": "from file",
+        "default": "keep current name",
         "kind": "string",
         "default_units": "",
         "enumeration": (
-            "from file",
             "keep current name",
             "use SMILES string",
             "use Canonical SMILES string",