def test_schema():
"""Tests the template read for the whole schema to make sure that contexts
work as expected.
"""
varfull = read(reporoot, "tests/io/schema")
#The full dictionary is large and unwieldly and gets tested below in
#separate pieces. For now, we just test that the context hookups worked
#correctly. Edges uses a relative path specifier with `../` syntax, so it is
#most likely to mess up.
model = [{
'targets':
'B',
'name':
'AtoB',
'doc':
'Connects A to B.',
'sources':
'A',
'properties': [{
'dtype': 'int',
'doc': 'some integer.',
'example': 3,
'name': 'value'
}]
}]
assert varfull["edges"] == model
def test_read_verts():
"""Tests the recursive read of a directory of vertex template files with
sub-directories, relative paths, etc.
"""
A = read(reporoot, "tests/io/verts/a")
modelA = {
'name':
'A',
'properties': [{
'name': 'kind',
'dtype': 'VarKind',
'example': 'kind(1.8)',
'keytype': 'float',
'doc': 'testing how kind the vertex is.'
}],
'doc':
'Simple vertex for unit tests.'
}
assert A == modelA
B = read(reporoot, "tests/io/verts/b")
modelB = {
'vtype':
'logic',
'doc':
'Simple schema for unit tests. ',
'properties': [{
'example': 3,
'doc': 'some integer.',
'dtype': 'int',
'name': 'value'
}, {
'example': "'cc'",
'doc': 'b.text',
'dtype': 'str',
'name': 'text'
}],
'name':
'B'
}
assert B == modelB
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_read_types():
"""Tests the recursive read of a directory of edge template files with
sub-directories, relative paths, etc.
"""
varkind = read(reporoot, "tests/io/types/varkind")
model = {
'name':
'VarKind',
'properties': [{
'name': 'tolerance',
'example': 0.2,
'dtype': 'float',
'doc': 'heard of epsilon.'
}],
'doc':
'Simple custom type for unit testing.'
}
assert varkind == model
def test_get_calc_hashes():
"""Tests the get_calculator_hashes function."""
from matdb.calculators.utility import get_calculator_hashes
key = "matdb"
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)
bc = ""
cp = {}
get_calculator_hashes(key, configyml, bc, cp)
assert "vasp" in cp
assert len(cp["vasp"]) == 2
for k, v in cp["vasp"].items():
assert "tests/vasp" in v
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_read_edges():
"""Tests the recursive read of a directory of edge template files with
sub-directories, relative paths, etc.
"""
AtoB = read(reporoot, "tests/io/edges/atob")
model = {
'targets':
'B',
'properties': [{
'dtype': 'int',
'doc': 'some integer.',
'name': 'value',
'example': 3
}],
'doc':
'Connects A to B.',
'name':
'AtoB',
'sources':
'A'
}
assert AtoB == model
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"
def test_raises_errors():
"""Makes sure errors are raised where appropriate.
"""
with pytest.raises(ValueError):
template = read(reporoot, "tests/dummy")
def test_corner_cases():
"""Tests the corner cases in the template reader.
"""
varcorner = read(reporoot, "tests/io/corner")
model = {'first': {'a': 0, 'b': 1}, 'second': [{'a': 0, 'b': 1}]}
assert varcorner == model