pearl-public/pmsco-public
3
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

public distro 2.1.0

Browse Source
This commit is contained in:
muntwiler_m
2019-07-19 12:54:54 +02:00
parent acea809e4e
commit fbd2d4fa8c
40 changed files with 2813 additions and 345 deletions
Download Patch File Download Diff File Expand all files Collapse all files

19
projects/demo/fcc.py
View File

@ -1,12 +1,10 @@
#!/usr/bin/env python2
"""
@package pmsco.projects.fcc
scattering calculation project for the (111) surface of an arbitrary face-centered cubic crystal
@author Matthias Muntwiler, matthias.muntwiler@psi.ch
@copyright (c) 2015 by Paul Scherrer Institut @n
@copyright (c) 2015-19 by Paul Scherrer Institut @n
Licensed under the Apache License, Version 2.0 (the "License"); @n
you may not use this file except in compliance with the License.
You may obtain a copy of the License at
@ -171,16 +169,14 @@ class FCC111Project(mp.Project):
dom.add_param('Zsurf', 1.00, 0.00, 2.00, 0.50)
return dom
def create_project(element):
def create_project():
"""
create an FCC111Project calculation project.
@param element: symbol of the chemical element of the atoms contained in the cluster.
"""
project = FCC111Project()
project.element = element
project_dir = os.path.dirname(os.path.abspath(__file__))
project.data_dir = project_dir
@ -188,9 +184,9 @@ def create_project(element):
# scan dictionary
# to select any number of scans, add their dictionary keys as scans option on the command line
project.scan_dict['default'] = {'filename': os.path.join(project_dir, "demo_holo_scan.etp"),
'emitter': "Ni", 'initial_state': "3s"}
'emitter': "Ni", 'initial_state': "3s"}
project.scan_dict['holo'] = {'filename': os.path.join(project_dir, "demo_holo_scan.etp"),
'emitter': "Ni", 'initial_state': "3s"}
'emitter': "Ni", 'initial_state': "3s"}
project.scan_dict['alpha'] = {'filename': os.path.join(project_dir, "demo_alpha_scan.etp"),
'emitter': "Ni", 'initial_state': "3s"}
@ -224,6 +220,7 @@ def set_project_args(project, project_args):
try:
if project_args.element:
project.element = project_args.element
for scan in project.scans:
scan.emitter = project_args.element
logger.warning(BMsg("override emitters to {0}", project.emitter))
@ -258,5 +255,5 @@ def parse_project_args(_args):
parser.add_argument('--energy', type=float,
help="kinetic energy of photoelectron (override scan file)")
parsed_args = parser.parse_known_args(_args)
parsed_args = parser.parse_args(_args)
return parsed_args