From 92647ed71fbd86773a2d3084617a6c559ba6173b Mon Sep 17 00:00:00 2001 From: Paul Saxe Date: Tue, 26 Sep 2023 16:54:24 -0400 Subject: [PATCH] Bugfix: keeping the current name when updating a system. --- HISTORY.rst | 3 +++ seamm/node.py | 4 ++-- seamm/standard_parameters.py | 3 +-- 3 files changed, 6 insertions(+), 4 deletions(-) diff --git a/HISTORY.rst b/HISTORY.rst index c1f43d6..0482139 100644 --- 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 index dc4dc6e..a5845cd 100644 --- 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 index 181c2a7..73e31b0 100644 --- 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",