def test_double_FF_opt(self):
# location of test files
test_double_FF_files = os.path.join(module_dir, "..", "..",
"test_files", "double_FF_wf")
# define starting molecule and workflow object
initial_qcin = QCInput.from_file(
os.path.join(test_double_FF_files, "block", "launcher_first",
"mol.qin.opt_0"))
initial_mol = initial_qcin.molecule
real_wf = get_wf_double_FF_opt(
molecule=initial_mol,
pcm_dielectric=10.0,
max_cores=32,
qchem_input_params={
"basis_set": "6-311++g**",
"overwrite_inputs": {
"rem": {
"sym_ignore": "true"
}
}
})
# use powerup to replace run with fake run
ref_dirs = {
"first_FF_no_pcm":
os.path.join(test_double_FF_files, "block", "launcher_first"),
"second_FF_with_pcm":
os.path.join(test_double_FF_files, "block", "launcher_second")
}
fake_wf = use_fake_qchem(real_wf, ref_dirs)
self.lp.add_wf(fake_wf)
rapidfire(
self.lp,
fworker=FWorker(env={"db_file": os.path.join(db_dir, "db.json")}))
wf_test = self.lp.get_wf_by_fw_id(1)
self.assertTrue(
all([s == "COMPLETED" for s in wf_test.fw_states.values()]))
first_FF = self.get_task_collection().find_one({
"task_label":
"first_FF_no_pcm"
})
self.assertEqual(first_FF["calcs_reversed"][0]["input"]["solvent"],
None)
self.assertEqual(first_FF["num_frequencies_flattened"], 1)
first_FF_final_mol = Molecule.from_dict(
first_FF["output"]["optimized_molecule"])
second_FF = self.get_task_collection().find_one({
"task_label":
"second_FF_with_pcm"
})
self.assertEqual(second_FF["calcs_reversed"][0]["input"]["solvent"],
{"dielectric": "10.0"})
self.assertEqual(second_FF["num_frequencies_flattened"], 1)
second_FF_initial_mol = Molecule.from_dict(
second_FF["input"]["initial_molecule"])
self.assertEqual(first_FF_final_mol, second_FF_initial_mol)
def test_double_FF_opt(self):
# location of test files
test_double_FF_files = os.path.join(module_dir, "..", "..",
"test_files", "double_FF_wf")
# define starting molecule and workflow object
initial_qcin = QCInput.from_file(
os.path.join(test_double_FF_files, "block", "launcher_first",
"mol.qin.opt_0"))
initial_mol = initial_qcin.molecule
real_wf = get_wf_double_FF_opt(
molecule=initial_mol,
pcm_dielectric=10.0,
qchem_input_params={
"basis_set": "6-311++g**",
"scf_algorithm": "diis",
"overwrite_inputs": {
"rem": {
"sym_ignore": "true"
}
}
})
# use powerup to replace run with fake run
ref_dirs = {
"first_FF_no_pcm":
os.path.join(test_double_FF_files, "block", "launcher_first"),
"second_FF_with_pcm":
os.path.join(test_double_FF_files, "block", "launcher_second")
}
fake_wf = use_fake_qchem(real_wf, ref_dirs)
self.lp.add_wf(fake_wf)
rapidfire(
self.lp,
fworker=FWorker(env={"max_cores": 32, "db_file": os.path.join(db_dir, "db.json")}))
wf_test = self.lp.get_wf_by_fw_id(1)
self.assertTrue(
all([s == "COMPLETED" for s in wf_test.fw_states.values()]))
first_FF = self.get_task_collection().find_one({
"task_label":
"first_FF_no_pcm"
})
self.assertEqual(first_FF["calcs_reversed"][0]["input"]["solvent"],
None)
self.assertEqual(first_FF["num_frequencies_flattened"], 1)
first_FF_final_mol = Molecule.from_dict(
first_FF["output"]["optimized_molecule"])
second_FF = self.get_task_collection().find_one({
"task_label":
"second_FF_with_pcm"
})
self.assertEqual(second_FF["calcs_reversed"][0]["input"]["solvent"],
{"dielectric": "10.0"})
self.assertEqual(second_FF["num_frequencies_flattened"], 1)
second_FF_initial_mol = Molecule.from_dict(
second_FF["input"]["initial_molecule"])
self.assertEqual(first_FF_final_mol, second_FF_initial_mol)
# coding: utf-8
from __future__ import division, print_function, unicode_literals, absolute_import
import os
from atomate.qchem.workflows.base.double_FF_opt import get_wf_double_FF_opt
from fireworks.core.launchpad import LaunchPad
from pymatgen.io.qchem_io.outputs import QCOutput
out_file = os.path.join("/global/cscratch1/sd/sblau", "FF_working",
"test.qout.opt_0")
qc_out = QCOutput(filename=out_file)
act_mol = qc_out.data["initial_molecule"]
wf = get_wf_double_FF_opt(molecule=act_mol,
pcm_dielectric=10.0,
max_cores=32,
qchem_input_params={
"basis_set": "6-311++g**",
"overwrite_inputs": {
"rem": {
"sym_ignore": "true"
}
}
})
lp = LaunchPad.auto_load()
lp.add_wf(wf)
