From a01a67017da884a0171b995c74743f51dd210833 Mon Sep 17 00:00:00 2001 From: Paul Saxe Date: Tue, 27 Sep 2022 15:15:41 -0400 Subject: [PATCH] Added more options to control writing to multiple files, etc. --- .../write_structure_parameters.py | 33 ++++++++++++++++++- 1 file changed, 32 insertions(+), 1 deletion(-) diff --git a/read_structure_step/write_structure_parameters.py b/read_structure_step/write_structure_parameters.py index 6606e36..8b2b522 100644 --- a/read_structure_step/write_structure_parameters.py +++ b/read_structure_step/write_structure_parameters.py @@ -74,13 +74,44 @@ class WriteStructureParameters(seamm.Parameters): "default_units": "", "enumeration": ( "current configuration", - "all configurations of current system", + "current system", "all systems", + "list of configurations", ), "format_string": "s", "description": "Structures to write:", "help_text": ("The set of structures to write"), }, + "configurations": { + "default": "all", + "kind": "string", + "default_units": "", + "enumeration": ("all",), + "format_string": "s", + "description": "Configuration(s) to write:", + "help_text": "The configurations to write: a name, or 'all configurations'", + }, + "number per file": { + "default": "all", + "kind": "integer", + "default_units": "", + "enumeration": ("all",), + "format_string": "", + "description": "# structures per file:", + "help_text": "The number of structures to write per file.", + }, + "ignore missing": { + "default": "yes", + "kind": "boolean", + "default_units": "", + "enumeration": ( + "yes", + "no", + ), + "format_string": "s", + "description": "Ignore missing structures:", + "help_text": "Silently ignore structures that don't exist.", + }, } def __init__(self, defaults={}, data=None):