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/dports/science/py-abipy/abipy-0.9.0/abipy/examples/flows/
H A Drun_gkq.py12 import abipy.data as abidata namespace
21 structure = abidata.structure_from_ucell("AlAs")
22 pseudos = abidata.pseudos("13al.981214.fhi", "33as.pspnc")
H A Drun_ht_si_ebands.py11 import abipy.data as abidata namespace
23 structure = abilab.Structure.from_file(abidata.cif_file("si.cif"))
24 pseudos = abidata.pseudos("14si.pspnc")
H A Drun_nonlinear.py12 import abipy.data as abidata namespace
33 gs_inp = abilab.AbinitInput(structure=abidata.structure_from_ucell("AlAs"),
34 pseudos=abidata.pseudos("13al.981214.fhi", "33as.pspnc"))
H A Drun_phonons.py16 import abipy.data as abidata namespace
26 structure = abidata.structure_from_ucell("AlAs")
27 pseudos = abidata.pseudos("13al.981214.fhi", "33as.pspnc")
H A Drun_phonopy_si.py17 import abipy.data as abidata namespace
32 structure = abilab.Structure.from_file(abidata.cif_file("si.cif"))
33 pseudos = abidata.pseudos("14si.pspnc")
H A Drun_phonons_wkq.py18 import abipy.data as abidata namespace
28 structure = abidata.structure_from_ucell("AlAs")
29 pseudos = abidata.pseudos("13al.981214.fhi", "33as.pspnc")
H A Drun_eos.py10 import abipy.data as abidata namespace
21 pseudos = abidata.pseudos("Si.GGA_PBE-JTH-paw.xml")
23 silicon = abidata.cif_file("si.cif")
H A Drun_gruneisen_abinit.py19 import abipy.data as abidata namespace
36 pseudos = abidata.pseudos("14si.pspnc")
37 structure = abidata.structure_from_ucell("Si")
H A Drun_ht_si_g0w0ppm.py11 import abipy.data as abidata namespace
18 structure = abilab.Structure.from_file(abidata.cif_file("si.cif"))
19 pseudos = abidata.pseudos("14si.pspnc")
H A Drun_relax_vs_kpts.py21 import abipy.data as abidata namespace
39 structure = abilab.Structure.from_file(abidata.cif_file("gan2.cif"))
40 pseudos = abidata.pseudos("Ga.oncvpsp", "N.oncvpsp")
H A Drun_frohlich_zpr_from_ddb.py14 import abipy.data as abidata namespace
26 ddb_path = abidata.ref_file("refs/mgo_v8t57/mgo_zpr_t57o_DS3_DDB")
31 pseudos = abidata.pseudos("Ca.psp8", "O.psp8")
H A Drun_becs_and_epsilon_vs_kpts.py14 import abipy.data as abidata namespace
24 structure = abidata.structure_from_ucell("AlAs")
25 pseudos = abidata.pseudos("13al.981214.fhi", "33as.pspnc")
H A Drun_relax_vs_kpts_tsmear.py21 import abipy.data as abidata namespace
30 inp = abilab.AbinitInput(structure=abidata.ucells.structure_from_ucell("Al"),
31 pseudos=abidata.pseudos("13al.981214.fhi"))
/dports/science/py-abipy/abipy-0.9.0/abipy/flowtk/tests/
H A Dtest_gruneisen.py2 import abipy.data as abidata namespace
15 si_structure = abidata.structure_from_cif("si.cif")
17 …gs_inp = gs_input(si_structure, pseudos=abidata.pseudos("14si.pspnc"), ecut=4, spin_mode="unpolari…
H A Dtest_abiphonopy.py2 import abipy.data as abidata namespace
16 si_structure = abidata.structure_from_cif("si.cif")
21 …gsinp = gs_input(si_structure, pseudos=abidata.pseudos("14si.pspnc"), ecut=4, spin_mode="unpolariz…
H A Dtest_abiobjects.py3 import abipy.data as abidata namespace
15 structure = abidata.structure_from_ucell("NiO")
16 pseudos = abidata.pseudos("28ni.paw", "8o.2.paw")
/dports/science/py-abipy/abipy-0.9.0/abipy/benchmarks/
H A Dscr_hilbert.py5 import abipy.data as abidata namespace
19 structure = abilab.Structure.from_file(abidata.cif_file("si.cif"))
20 … pseudos = abidata.pseudos("14si.pspnc") if not paw else abidata.pseudos("Si.GGA_PBE-JTH-paw.xml")
H A Dsigma_ppm.py5 import abipy.data as abidata namespace
13 pseudos = abidata.pseudos("14si.pspnc", "8o.pspnc") if not paw else \
14 abidata.pseudos("Si.GGA_PBE-JTH-paw.xml", "o.paw")
16 structure = abidata.structure_from_ucell("SiO2-alpha")
H A Dsigma_cd.py6 import abipy.data as abidata namespace
19 structure = abilab.Structure.from_file(abidata.cif_file("si.cif"))
20 … pseudos = abidata.pseudos("14si.pspnc") if not paw else abidata.pseudos("Si.GGA_PBE-JTH-paw.xml")
/dports/science/py-abipy/abipy-0.9.0/abipy/electrons/tests/
H A Dtest_ebands.py6 import abipy.data as abidata namespace
34 with ElectronsReader(abidata.ref_file("si_scf_WFK.nc")) as r:
76 ni_ebands_kmesh = ElectronBands.from_file(abidata.ref_file("ni_666k_GSR.nc"))
115 ni_ebands_kpath = ElectronBands.from_file(abidata.ref_file("ni_kpath_GSR.nc"))
222 si_ebands_kmesh = ElectronBands.from_file(abidata.ref_file("si_scf_GSR.nc"))
456 ebands = ElectronBands.from_file(abidata.ref_file("si_nscf_GSR.nc"))
505 gsr_kmesh = abidata.ref_file("si_scf_GSR.nc")
507 gsr_nscf_path = abidata.ref_file("si_nscf_GSR.nc")
548 plotter.add_ebands("Si2", abidata.ref_file("si_scf_GSR.nc"))
554 plotter.add_ebands("Si2", abidata.ref_file("si_scf_GSR.nc"))
[all …]
H A Dtest_fatbands.py3 import abipy.data as abidata namespace
14 fbnc_kpath = FatBandsFile(abidata.ref_file("mgb2_kpath_FATBANDS.nc"))
45 fbnc_kmesh = FatBandsFile(abidata.ref_file("mgb2_kmesh181818_FATBANDS.nc"))
73 fbnc_kpath = abilab.abiopen(abidata.ref_file("ni_kpath_FATBANDS.nc"))
100 fbnc_kmesh = abilab.abiopen(abidata.ref_file("ni_666k_FATBANDS.nc"))
/dports/science/py-abipy/abipy-0.9.0/abipy/examples/flows/develop/
H A Drun_gruneisen_phonopy_si.py13 import abipy.data as abidata namespace
29 structure = abilab.Structure.from_file(abidata.cif_file("si.cif"))
30 pseudos = abidata.pseudos("14si.pspnc")
H A Drun_qha.py11 import abipy.data as abidata namespace
27 structure = abilab.Structure.from_file(abidata.cif_file("si.cif"))
28 pseudos = abidata.pseudos("14si.pspnc")
/dports/science/py-abipy/abipy-0.9.0/abipy/integration_tests/
H A Ditest_flows_from_files.py5 import abipy.data as abidata namespace
13 multi = abilab.MultiDataset(structure=abidata.cif_file("si.cif"),
14 pseudos=abidata.pseudos("14si.pspnc"), ndtset=2)
66 shutil.copyfile(abidata.ref_file("si_DEN.nc"), den_filepath)
/dports/science/py-abipy/abipy-0.9.0/abipy/scripts/tests/
H A Dtest_abilab.py4 import abipy.data as abidata namespace
18 assert len(abilab.dir2abifiles(top=abidata.dirpath))
19 assert len(abilab.dir2abifiles(top=abidata.dirpath, recurse=False)) == 1

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