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public release 2.2.0 - see README.md and CHANGES.md for details

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muntwiler_m
2020-09-04 16:22:42 +02:00
parent fbd2d4fa8c
commit 7c61eb1b41
67 changed files with 2934 additions and 682 deletions
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9
pmsco/pmsco.py
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@@ -131,6 +131,8 @@ def set_common_args(project, args):
if args.output_file:
project.set_output(args.output_file)
log_file = args.output_file + ".log"
if args.db_file:
project.db_file = args.db_file
if args.log_file:
log_file = args.log_file
setup_logging(enable=args.log_enable, filename=log_file, level=args.log_level)
@@ -246,6 +248,7 @@ class Args(object):
self.seed_limit = 0
self.data_dir = ""
self.output_file = output_file
self.db_file = ""
self.time_limit = 24.0
self.keep_files = files.FILE_CATEGORIES_TO_KEEP
self.keep_best = 10
@@ -272,7 +275,7 @@ def get_cli_parser(default_args=None):
1) a project class derived from pmsco.project.Project.
the class implements/overrides all necessary methods of the calculation project,
in particular create_domain, create_cluster, and create_params.
in particular create_model_space, create_cluster, and create_params.
2) a global function named create_project.
the function accepts a namespace object from the argument parser.
@@ -307,6 +310,8 @@ def get_cli_parser(default_args=None):
'default: working directory')
parser.add_argument('-o', '--output-file', default=default_args.output_file,
help='base path for intermediate and output files.')
parser.add_argument('-b', '--db-file', default=default_args.db_file,
help='name of an sqlite3 database file where the results should be stored.')
parser.add_argument('--table-file',
help='path and name of population table file for table optimization mode. ' +
'the file must have the same structure as the .pop or .dat files.')
@@ -321,7 +326,7 @@ def get_cli_parser(default_args=None):
parser.add_argument('--keep-levels', type=int, choices=range(5),
default=default_args.keep_levels,
help='task level down to which result files of best models are kept. '
'0 = model, 1 = scan, 2 = symmetry, 3 = emitter, 4 = region.')
'0 = model, 1 = scan, 2 = domain, 3 = emitter, 4 = region.')
parser.add_argument('-t', '--time-limit', type=float, default=default_args.time_limit,
help='wall time limit in hours. the optimizers try to finish before the limit.')
parser.add_argument('--log-file', default=default_args.log_file,