Description of work
Fixed and improved the MDANSE python script generation. The generated script format has been improved and the label keyword is now added as a comment to help the user. Added default labels some classes. Added unit tests to test if the script generation fails or not. Removed the references to the MDANSE-Examples files.
#!C:\Users\xcb63893\AppData\Local\anaconda3\envs\MDANSE\python.exe
########################################################
# This is an automatically generated MDANSE run script #
########################################################
from MDANSE.Framework.Jobs.IJob import IJob
########################################################
# Job parameters #
########################################################
parameters = {
'configuration_file': 'INPUT_FILENAME.lammps', # An optional structure/configuration file
'n_steps': 0, # number of time steps (0 for automatic detection)
'output_file': ('OUTPUT_FILENAME', 'MDTFormat'), # MDANSE trajectory (filename, format)
'time_step': 1.0, # time step (fs)
'time_unit': 'fs', # time step unit
'trajectory_file': 'INPUT_FILENAME.lammps', # Any MD trajectory file
}
########################################################
# Setup and run the analysis #
########################################################
if __name__ == "__main__":
ase = IJob.create('ASE')
ase.run(parameters, status=True)
MDANSE script generation updated to give user hints on incorrect job name e.g.
(MDANSE) PS C:\Users\xcb63893\PycharmProjects\MDANSE\sandbox> mdanse.exe --js lammmmps
Traceback (most recent call last):
File "<frozen runpy>", line 198, in _run_module_as_main
File "<frozen runpy>", line 88, in _run_code
File "C:\Users\xcb63893\AppData\Local\anaconda3\envs\MDANSE\Scripts\mdanse.exe\__main__.py", line 7, in <module>
File "C:\Users\xcb63893\PycharmProjects\MDANSE\MDANSE\Src\MDANSE\Scripts\mdanse.py", line 457, in main
options, _ = parser.parse_args()
^^^^^^^^^^^^^^^^^^^
File "C:\Users\xcb63893\AppData\Local\anaconda3\envs\MDANSE\Lib\optparse.py", line 1387, in parse_args
stop = self._process_args(largs, rargs, values)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\Users\xcb63893\AppData\Local\anaconda3\envs\MDANSE\Lib\optparse.py", line 1427, in _process_args
self._process_long_opt(rargs, values)
File "C:\Users\xcb63893\AppData\Local\anaconda3\envs\MDANSE\Lib\optparse.py", line 1501, in _process_long_opt
option.process(opt, value, values, self)
File "C:\Users\xcb63893\AppData\Local\anaconda3\envs\MDANSE\Lib\optparse.py", line 784, in process
return self.take_action(
^^^^^^^^^^^^^^^^^
File "C:\Users\xcb63893\AppData\Local\anaconda3\envs\MDANSE\Lib\optparse.py", line 805, in take_action
self.callback(self, opt, value, parser, *args, **kwargs)
File "C:\Users\xcb63893\PycharmProjects\MDANSE\MDANSE\Src\MDANSE\Scripts\mdanse.py", line 336, in save_job
jobs.create(name).save(filename)
^^^^^^^^^^^^^^^^^
File "C:\Users\xcb63893\PycharmProjects\MDANSE\MDANSE\Src\MDANSE\Core\SubclassFactory.py", line 171, in create
raise ValueError(
ValueError: Could not find lammmmps in IJob. Did you mean: lammps?
Fixes
Fixed crash on job script generation.
To test
Test the script generation and run the unit tests.
Description of work Fixed and improved the MDANSE python script generation. The generated script format has been improved and the label keyword is now added as a comment to help the user. Added default labels some classes. Added unit tests to test if the script generation fails or not. Removed the references to the MDANSE-Examples files.
MDANSE script generation updated to give user hints on incorrect job name e.g.
Fixes Fixed crash on job script generation.
To test Test the script generation and run the unit tests.