def json2Settings(xs):
"""
transform a string containing some data in JSON format
to a Settings object
"""
if isinstance(xs, bytes):
xs = xs.decode()
s = json.loads(xs) # Json object must be string
return dict2Setting(s)
def test_templates():
"""
Test that the JSON files are read properly.
"""
fun = lambda x: dict2Setting(settings2Dict(x))
b1 = freq == fun(freq)
b2 = geometry == fun(geometry)
b3 = singlepoint == fun(singlepoint)
b4 = ts == fun(ts)
assert all([b1, b2, b3, b4])
def get_template(template_name):
"""
The function :func:`pkg_resources.resource_string` search for the location
of the ``template_name`` file inside the installation directory an returns
a strings with its contain. This string is subsequently converted in a
python *dict* object using :func:`json.loads` and finally recursively
transform into a |Settings| object.
Using this function there are created the default templates for the
following common calculations:
* Singlepoint
* Geometry optimization
* Transition State optimization
* Frequencies
"""
path = join("data/templates", template_name)
xs = pkg.resource_string("qmworks", path)
s = json.loads(xs.decode()) # Json object must be string
return dict2Setting(s)
cp2k_main = dict2Setting({
'cell_parameters': 28.0,
'potential': 'GTH-PBE',
'basis': 'DZVP-MOLOPT-SR-GTH',
'specific': {
'cp2k': {
'force_eval': {
'subsys': {
'cell': {
'periodic': 'None'
}
},
'dft': {
'print': {
'mo': {
'mo_index_range': '248 327'
}
},
'scf': {
'eps_scf': 0.0005,
'max_scf': 200,
'added_mos': 30
}
}
}
}
},
'cell_angles': [90.0, 90.0, 90.0]
})