def test_default_matches(opt_state_basic):
"""
Tests that defaults properly come through on different compute
"""
bench = "/home/user/psi4"
assert dc.get_config(hostname="nr5")["psi_path"] == bench
assert dc.get_config(key="psi_path", hostname="nr5") == bench
def test_terachem_input_formatter(test_case):
# Get input file data
data = terachem_info.get_test_data(test_case)
inp = qcel.models.AtomicInput.parse_raw(data["input.json"])
# TODO add actual comparison of generated input file
input_file = qcng.get_program("terachem", check=False).build_input(inp, qcng.get_config())
assert input_file.keys() >= {"commands", "infiles"}
def test_molpro_input_formatter(test_case):
# Get output file data
data = molpro_info.get_test_data(test_case)
inp = qcel.models.ResultInput.parse_raw(data["input.json"])
# Just test that it runs for now
input_file = qcng.get_program('molpro').build_input(inp, qcng.get_config())
assert input_file.keys() >= {"commands", "infiles"}
def test_entos_input_formatter_template(test_case):
# Get input file data
data = entos_info.get_test_data(test_case)
inp = qcel.models.ResultInput.parse_raw(data["input.json"])
# TODO add actual comparison of generated input file
input_file = qcng.get_program('entos', check=False).build_input(
inp, qcng.get_config(), template="Test template")
assert input_file.keys() >= {"commands", "infiles"}
def test_node_auto():
desc = {
"name": "something",
"hostname_pattern": "*",
"jobs_per_node": 1,
"ncores": 4,
"memory": 10,
"memory_safety_factor": 0,
}
node1 = qcng.config.NodeDescriptor(**desc)
job1 = qcng.get_config(hostname=node1)
assert job1.ncores == 4
assert pytest.approx(job1.memory) == 10.0
desc["jobs_per_node"] = 2
node2 = qcng.config.NodeDescriptor(**desc)
job2 = qcng.get_config(hostname=node2)
assert job2.ncores == 2
assert pytest.approx(job2.memory) == 5.0
def test_molpro_input_formatter(test_case):
# Get output file data
data = molpro_info.get_test_data(test_case)
inp = qcel.models.ResultInput.parse_raw(data["input.json"])
# Just test that it runs for now
# TODO add actual comparison
input_file = qcng.get_program('molpro').build_input(inp, qcng.get_config())
#print(input_file['infiles']['dispatch.mol'])
assert input_file.keys() >= {"commands", "infiles"}
def test_auto_threads(opt_state_auto):
assert dc.get_config("jobs_per_node") == 1
assert isinstance(dc.get_config("nthreads_per_job"), int)
assert dc.get_config("nthreads_per_job") > 0
assert dc.get_config("nthreads_per_job") < 100
assert isinstance(dc.get_config("memory_per_job"), (int, float))
assert dc.get_config(
"memory_per_job") > 0.01 # Always more than 1OMB free?
def test_terachem_executer(test_case):
# Get input file data
data = terachem_info.get_test_data(test_case)
inp = qcel.models.ResultInput.parse_raw(data["input.json"])
# Just test that it runs for now
result = qcng.get_program('terachem').compute(inp, qcng.get_config())
assert result.success == True
# Get output file data
output_ref = qcel.models.Result.parse_raw(data["output.json"])
if result.success:
atol = 1e-6
if result.driver == "gradient":
atol = 1e-3
assert compare_recursive(output_ref.return_result,
result.return_result, atol = atol)
import os
import json
import qcelemental as qcel
import qcengine as qcng
from qcelemental.util import serialize
molecule_name = "water"
drivers = ["energy", "gradient", "hessian"]
keywords = {}
model = {"method": "HF", "basis": "6-31g"}
program = "qchem"
config = qcng.get_config()
temporary_directory = os.path.join(os.getcwd(), "build")
os.makedirs(temporary_directory, exist_ok=True)
for driver in drivers:
folder_name = os.path.join(
temporary_directory,
f"{model['method'].lower()}_{molecule_name}_{driver}")
os.makedirs(folder_name, exist_ok=True)
input_model = {
"molecule": qcng.get_molecule(molecule_name),
"keywords": keywords,
"model": model,
"driver": driver,
}
input_model = qcel.models.ResultInput(**input_model)
def test_environmental_vars(opt_state_basic):
assert dc.get_config("scratch_directory") == "/tmp/"
assert dc.get_config("scratch_directory", hostname="dt5") is None
def test_hostname_matches(opt_state_basic):
assert dc.get_config(hostname="dt5")["memory_per_job"] == 60
assert dc.get_config(key="memory_per_job", hostname="dt5") == 60
def test_get_default(opt_state_basic):
assert dc.get_config()["memory_per_job"] == 4
assert dc.get_config(key="memory_per_job") == 4
