From 3de1fba52da263f926441155005ae30826269190 Mon Sep 17 00:00:00 2001 From: Paul Saxe Date: Sun, 28 Jul 2024 16:12:04 -0400 Subject: [PATCH 1/2] 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. --- HISTORY.rst | 4 ++++ seamm/standard_parameters.py | 3 +++ 2 files changed, 7 insertions(+) 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:", From 7aefd308b6b98018f6e8576083ad65b54d22c904 Mon Sep 17 00:00:00 2001 From: Paul Saxe Date: Sun, 28 Jul 2024 16:13:47 -0400 Subject: [PATCH 2/2] 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. --- HISTORY.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/HISTORY.rst b/HISTORY.rst index 5c08f63..a5f257a 100644 --- a/HISTORY.rst +++ b/HISTORY.rst @@ -3,7 +3,7 @@ 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. + 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