示例#1
0
    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)
示例#2
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"""
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,
示例#3
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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.