diff --git a/HISTORY.rst b/HISTORY.rst index 2785697..5c08f63 100644 --- a/HISTORY.rst +++ b/HISTORY.rst @@ -1,6 +1,10 @@ ======= History ======= +2024.7.28 -- Updating standard parameters for systems and configurations + * Cleaned up and add to the standard parameters used for naming system and + configurations. 'title' refers to the title in the file, is it exists. + 2024.7.21 -- Allows capital letters in variables and columns for results * Allows capital letters for the variables, column names, etc. that results are stored in. For example, 'T', 'P', and 'V'. diff --git a/seamm/standard_parameters.py b/seamm/standard_parameters.py index 9ed6dbb..87fce7c 100644 --- a/seamm/standard_parameters.py +++ b/seamm/standard_parameters.py @@ -55,6 +55,7 @@ "default_units": "", "enumeration": ( "keep current name", + "title", "use SMILES string", "use Canonical SMILES string", "use IUPAC name", @@ -71,11 +72,13 @@ "default_units": "", "enumeration": ( "keep current name", + "title", "use SMILES string", "use Canonical SMILES string", "use IUPAC name", "use InChI", "use InChIKey", + "sequential", ), "format_string": "s", "description": "Configuration name:",