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Updating standard parameters for systems and configurations #172

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merged 2 commits into from
Jul 28, 2024
Merged

Updating standard parameters for systems and configurations #172

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3de1fba
Updating standard parameters for systems and configurations
paulsaxe Jul 28, 2024
7aefd30
Updating standard parameters for systems and configurations
paulsaxe Jul 28, 2024
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4 changes: 4 additions & 0 deletions HISTORY.rst
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Original file line number Diff line number Diff line change
@@ -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, if 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'.
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3 changes: 3 additions & 0 deletions seamm/standard_parameters.py
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Expand Up @@ -55,6 +55,7 @@
"default_units": "",
"enumeration": (
"keep current name",
"title",
"use SMILES string",
"use Canonical SMILES string",
"use IUPAC name",
Expand All @@ -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:",
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