def itest_dfpt_anaddb_ph(self, lp, fworker, tmpdir, input_scf_phonon_gan_low, db_data):
"""
Simple test of DteFWWorkflow with autoparal True and False.
Skips dte permutations.
"""
dfpt_inputs = dfpt_from_gsinput(input_scf_phonon_gan_low, ph_ngqpt=[2, 2, 2], do_ddk=True, do_dde=True,
do_strain=True, do_dte=False,
ddk_tol = {"tolwfr": 1.0e-16}, dde_tol = {"tolvrs": 1.0e-7},
strain_tol={"tolvrs": 1.0e-7}, ph_tol={"tolvrs": 1.0e-7})
wf = DfptFWWorkflow(input_scf_phonon_gan_low, ddk_inp = dfpt_inputs.filter_by_tags(DDK),
dde_inp = dfpt_inputs.filter_by_tags(DDE), strain_inp=dfpt_inputs.filter_by_tags(STRAIN),
ph_inp = dfpt_inputs.filter_by_tags(PH_Q_PERT), dte_inp = dfpt_inputs.filter_by_tags(DTE),
nscf_inp=dfpt_inputs.filter_by_tags(NSCF),initialization_info={"kppa": 100},
autoparal=False)
wf.add_anaddb_dfpt_fw(input_scf_phonon_gan_low.structure, ph_ngqpt=[2, 2, 2], nqsmall=2, ndivsm=3)
wf.add_mongoengine_db_insertion(db_data)
wf.add_final_cleanup(["WFK"])
scf_fw_id = wf.scf_fw.fw_id
old_new = wf.add_to_db(lpad=lp)
scf_fw_id = old_new[scf_fw_id]
rapidfire(lp, fworker, m_dir=str(tmpdir))
wf = lp.get_wf_by_fw_id(scf_fw_id)
assert wf.state == "COMPLETED"
scf_task = load_abitask(get_fw_by_task_index(wf, "scf", index=1))
# check the save in the DB
from abiflows.database.mongoengine.abinit_results import DfptResult
with db_data.switch_collection(DfptResult) as DteResult:
results = DteResult.objects()
assert len(results) == 1
r = results[0]
assert r.abinit_input.structure.to_mgobj() == input_scf_phonon_gan_low.structure
assert r.abinit_output.structure.to_mgobj() == input_scf_phonon_gan_low.structure
assert r.abinit_input.ecut == input_scf_phonon_gan_low['ecut']
assert r.abinit_input.kppa == 100
nptu.assert_array_equal(r.abinit_input.gs_input.to_mgobj()['ngkpt'], input_scf_phonon_gan_low['ngkpt'])
ana_task = load_abitask(get_fw_by_task_index(wf, "anaddb", index=None))
with tempfile.NamedTemporaryFile(mode="wb") as db_file:
db_file.write(r.abinit_output.anaddb_nc.read())
db_file.seek(0)
assert filecmp.cmp(ana_task.anaddb_nc_path, db_file.name)
mrgddb_task = load_abitask(get_fw_by_task_index(wf, "mrgddb", index=None))
with tempfile.NamedTemporaryFile(mode="wb") as db_file:
db_file.write(r.abinit_output.ddb.read())
db_file.seek(0)
assert filecmp.cmp(mrgddb_task.merged_ddb_path, db_file.name)
if self.check_numerical_values:
with scf_task.open_gsr() as gsr:
assert gsr.energy == pytest.approx(-680.402255069, rel=0.005)
ana_task = load_abitask(get_fw_by_task_index(wf, "anaddb", index=None))
with ana_task.open_anaddbnc() as ananc:
assert float(ananc.eps0[0,0]) == pytest.approx(64.8276774889143, rel=0.15)
e = ananc.elastic_data
if has_abinit("8.9.3"):
assert float(e.elastic_relaxed[0,0,0,0]) == pytest.approx(41.230540749230556, rel=0.15)
"""
Integration tests for flows (require pytest, ABINIT and a properly configured environment)
"""
from __future__ import print_function, division, unicode_literals
import pytest
import abipy.data as abidata
import abipy.abilab as abilab
from abipy.core.testing import has_abinit
from pymatgen.io.abinitio.calculations import bandstructure
# Tests in this module require abinit >= 7.9.0
pytestmark = pytest.mark.skipif(not has_abinit("7.9.0"), reason="Requires abinit >= 7.9.0")
def make_scf_nscf_inputs(tvars, pp_paths, nstep=50):
"""
Returns two input files: GS run and NSCF on a high symmetry k-mesh
"""
inp = abilab.AbiInput(pseudos=abidata.pseudos(pp_paths), ndtset=2)
structure = inp.set_structure_from_file(abidata.cif_file("si.cif"))
nval = structure.num_valence_electrons(inp.pseudos)
assert nval == 8
# Global variables
ecut = 4
global_vars = dict(ecut=ecut,
nband=int(nval/2),
nstep=nstep,
from __future__ import print_function, division, unicode_literals
import pytest
import abipy.data as abidata
import abipy.abilab as abilab
from abipy.core.testing import has_abinit
has_pseudodojo = True
try:
import pseudo_dojo
except ImportError:
has_pseudodojo = False
# Tests in this module require abinit >= 7.9.0 and pseudodojo.
pytestmark = pytest.mark.skipif(not has_abinit("7.9.0") or not has_pseudodojo,
reason="Requires abinit >= 7.9.0 and pseudodojo")
def itest_deltafactor(fwp, tvars):
"""Test the flow used for the computation of the deltafactor."""
# Path of the pseudopotential to test.
pseudo = abidata.pseudo("Si.GGA_PBE-JTH-paw.xml")
flow = abilab.AbinitFlow(workdir=fwp.workdir, manager=fwp.manager)
# Build the workflow for the computation of the deltafactor.
# The workflow will produce a pdf file with the equation of state
# and a file deltafactor.txt with the final results in the
# outdir directory DELTAFACTOR/work_0/outdir.