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import pytest
from monty.serialization import loadfn
from emmet.core.qchem.calc_types import (
LevelOfTheory,
TaskType,
level_of_theory,
task_type,
solvent,
lot_solvent_string,
)
from emmet.core.qchem.task import TaskDocument
from emmet.core.mpid import MPID
def test_task_type():
task_types = [
"Single Point",
"Geometry Optimization",
"Frequency Analysis",
"Frequency Flattening Geometry Optimization",
"Transition State Geometry Optimization",
"Frequency Flattening Transition State Geometry Optimization",
]
inputs = [
{"rem": {"job_type": "sp"}},
{"rem": {"job_type": "opt"}},
{"rem": {"job_type": "freq"}},
{"rem": {"job_type": "opt"}},
{"rem": {"job_type": "ts"}},
{"rem": {"job_type": "freq"}},
]
special_run_types = [
None,
None,
None,
"frequency_flattener",
None,
"ts_frequency_flattener",
]
for _type, orig, special in zip(task_types, inputs, special_run_types):
assert task_type(orig, special_run_type=special) == TaskType(_type)
def test_level_of_theory():
lots = [
"wB97X-V/def2-TZVPPD/SMD",
"wB97X-D/def2-SVPD/PCM",
"wB97M-V/6-31g*/VACUUM",
]
parameters = [
{
"rem": {
"method": "wb97xv",
"basis": "def2-tzvppd",
"solvent_method": "smd",
},
"smx": {"solvent": "other"},
},
{
"rem": {"method": "wb97xd", "basis": "def2-svpd", "solvent_method": "pcm"},
"pcm": {"theory": "cpcm"},
"solvent": {"dielectric": 78.39},
},
{"rem": {"method": "wb97mv", "basis": "6-31g*"}},
]
for lot, params in zip(lots, parameters):
assert level_of_theory(params) == LevelOfTheory(lot)
def test_solvent():
# Vacuum calc
assert solvent({"rem": {"method": "wb97mv", "basis": "6-31g*"}}) == "NONE"
# PCM - non-default
assert (
solvent(
{
"rem": {
"method": "wb97xd",
"basis": "def2-svpd",
"solvent_method": "pcm",
},
"pcm": {"theory": "cpcm"},
"solvent": {"dielectric": 20},
}
)
== "DIELECTRIC=20,00"
)
# PCM - default
assert (
solvent(
{
"rem": {
"method": "wb97xd",
"basis": "def2-svpd",
"solvent_method": "pcm",
},
"pcm": {"theory": "cpcm"},
}
)
== "DIELECTRIC=78,39"
)
# SMD - custom solvent
assert (
solvent(
{
"rem": {
"method": "wb97xv",
"basis": "def2-tzvppd",
"solvent_method": "smd",
},
"smx": {"solvent": "other"},
},
custom_smd="4.9,1.558,0.0,0.576,49.94,0.667,0.0",
)
== "DIELECTRIC=4,900;N=1,558;ALPHA=0,000;BETA=0,576;GAMMA=49,940;PHI=0,667;PSI=0,000"
)
# SMD - missing custom_solvent
with pytest.raises(ValueError):
solvent(
{
"rem": {
"method": "wb97xv",
"basis": "def2-tzvppd",
"solvent_method": "smd",
},
"smx": {"solvent": "other"},
}
)
# SMD - existing solvent
assert (
solvent(
{
"rem": {
"method": "wb97xv",
"basis": "def2-tzvppd",
"solvent_method": "smd",
},
"smx": {"solvent": "ethanol"},
}
)
== "SOLVENT=ETHANOL"
)
# SMD - unknown solvent
assert (
solvent(
{
"rem": {
"method": "wb97xv",
"basis": "def2-tzvppd",
"solvent_method": "smd",
},
}
)
== "SOLVENT=WATER"
)
def test_lot_solv():
answer = "wB97X-D/def2-SVPD/PCM(DIELECTRIC=78,39)"
params = {
"rem": {"method": "wb97xd", "basis": "def2-svpd", "solvent_method": "pcm"},
"pcm": {"theory": "cpcm"},
"solvent": {"dielectric": 78.39},
}
assert lot_solvent_string(params) == answer
def test_unexpected_lots():
# No method provided
with pytest.raises(ValueError):
level_of_theory({"rem": {"basis": "def2-qzvppd"}})
# No basis provided
with pytest.raises(ValueError):
level_of_theory({"rem": {"method": "b3lyp"}})
# Unknown dispersion correction
with pytest.raises(ValueError):
level_of_theory({"rem": {"method": "b3lyp", "dft_d": "empirical_grimme"}})
# Unknown functional
with pytest.raises(ValueError):
level_of_theory({"rem": {"method": "r2scan"}})
# Unknown basis
with pytest.raises(ValueError):
level_of_theory({"rem": {"method": "wb97xd3", "basis": "aug-cc-pVTZ"}})
@pytest.fixture(scope="session")
def tasks(test_dir):
data = loadfn((test_dir / "random_bh4_entries.json.gz").as_posix())
return [TaskDocument(**d) for d in data]
def test_computed_entry(tasks):
entries = [task.entry for task in tasks]
ids = {e["entry_id"] for e in entries}
expected = {
MPID(i)
for i in {
675022,
674849,
674968,
674490,
674950,
674338,
674322,
675078,
674385,
675041,
}
}
assert ids == expected
|
