def globals_setup(new_root):
"""Sets up the globals for the calculator instance.
"""
from matdb.io import read
from matdb.calculators.utility import paths, set_paths
target = relpath("./tests/AgPd/matdb_qe")
config = path.expanduser(path.abspath(target))
if path.isabs(config):
root, config = path.split(config)
else:
root, config = path.dirname(config), config
configyml = read(root, config)
configyml["root"] = new_root
set_paths(configyml)
def test_set_paths():
"""Tests the setting of the global paths."""
from matdb.calculators.utility import paths, set_paths
target = relpath("./tests/AgPd/matdb")
config = path.expanduser(path.abspath(target))
if path.isabs(config):
root, config = path.split(config)
else:
root, config = path.dirname(config), config
configyml = read(root, config)
set_paths(configyml)
name = configyml["title"].strip().replace(' ', '_')
namehash = str(sha1(name.encode("ASCII")).hexdigest())
assert namehash in paths
assert "vasp" in paths[namehash]
for k, v in paths[namehash]["vasp"].items():
assert "tests/vasp" in v
def test_build_calc():
"""Tests the setting of the calc builder."""
from matdb.calculators.utility import build_calc
from matdb.io import read
from matdb.calculators.utility import paths, set_paths
from matdb.utility import _set_config_paths
_set_config_paths("AgPd_Enumerated", '.')
target = relpath("./tests/AgPd/matdb")
config = path.expanduser(path.abspath(target))
if path.isabs(config):
root, config = path.split(config)
else:
root, config = path.dirname(config), config
configyml = read(root, config)
set_paths(configyml)
kwargs = {
"kpoints": {
"rmin": 50
},
"potcars": {
"directory": "./tests/vasp",
"xc": "pbe"
}
}
res = build_calc("Vasp", None, **kwargs)
assert res.key == "vasp"
res = None
res = build_calc("Vasp", '.', **kwargs)
assert res.key == "vasp"