/dports/science/py-abipy/abipy-0.9.0/abipy/examples/flows/ |
H A D | run_gkq.py | 12 import abipy.data as abidata namespace 21 structure = abidata.structure_from_ucell("AlAs") 22 pseudos = abidata.pseudos("13al.981214.fhi", "33as.pspnc")
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H A D | run_ht_si_ebands.py | 11 import abipy.data as abidata namespace 23 structure = abilab.Structure.from_file(abidata.cif_file("si.cif")) 24 pseudos = abidata.pseudos("14si.pspnc")
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H A D | run_nonlinear.py | 12 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"))
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H A D | run_phonons.py | 16 import abipy.data as abidata namespace 26 structure = abidata.structure_from_ucell("AlAs") 27 pseudos = abidata.pseudos("13al.981214.fhi", "33as.pspnc")
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H A D | run_phonopy_si.py | 17 import abipy.data as abidata namespace 32 structure = abilab.Structure.from_file(abidata.cif_file("si.cif")) 33 pseudos = abidata.pseudos("14si.pspnc")
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H A D | run_phonons_wkq.py | 18 import abipy.data as abidata namespace 28 structure = abidata.structure_from_ucell("AlAs") 29 pseudos = abidata.pseudos("13al.981214.fhi", "33as.pspnc")
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H A D | run_eos.py | 10 import abipy.data as abidata namespace 21 pseudos = abidata.pseudos("Si.GGA_PBE-JTH-paw.xml") 23 silicon = abidata.cif_file("si.cif")
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H A D | run_gruneisen_abinit.py | 19 import abipy.data as abidata namespace 36 pseudos = abidata.pseudos("14si.pspnc") 37 structure = abidata.structure_from_ucell("Si")
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H A D | run_ht_si_g0w0ppm.py | 11 import abipy.data as abidata namespace 18 structure = abilab.Structure.from_file(abidata.cif_file("si.cif")) 19 pseudos = abidata.pseudos("14si.pspnc")
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H A D | run_relax_vs_kpts.py | 21 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")
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H A D | run_frohlich_zpr_from_ddb.py | 14 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")
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H A D | run_becs_and_epsilon_vs_kpts.py | 14 import abipy.data as abidata namespace 24 structure = abidata.structure_from_ucell("AlAs") 25 pseudos = abidata.pseudos("13al.981214.fhi", "33as.pspnc")
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H A D | run_relax_vs_kpts_tsmear.py | 21 import abipy.data as abidata namespace 30 inp = abilab.AbinitInput(structure=abidata.ucells.structure_from_ucell("Al"), 31 pseudos=abidata.pseudos("13al.981214.fhi"))
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/dports/science/py-abipy/abipy-0.9.0/abipy/flowtk/tests/ |
H A D | test_gruneisen.py | 2 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…
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H A D | test_abiphonopy.py | 2 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…
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H A D | test_abiobjects.py | 3 import abipy.data as abidata namespace 15 structure = abidata.structure_from_ucell("NiO") 16 pseudos = abidata.pseudos("28ni.paw", "8o.2.paw")
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/dports/science/py-abipy/abipy-0.9.0/abipy/benchmarks/ |
H A D | scr_hilbert.py | 5 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")
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H A D | sigma_ppm.py | 5 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")
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H A D | sigma_cd.py | 6 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")
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/dports/science/py-abipy/abipy-0.9.0/abipy/electrons/tests/ |
H A D | test_ebands.py | 6 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 …]
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H A D | test_fatbands.py | 3 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"))
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/dports/science/py-abipy/abipy-0.9.0/abipy/examples/flows/develop/ |
H A D | run_gruneisen_phonopy_si.py | 13 import abipy.data as abidata namespace 29 structure = abilab.Structure.from_file(abidata.cif_file("si.cif")) 30 pseudos = abidata.pseudos("14si.pspnc")
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H A D | run_qha.py | 11 import abipy.data as abidata namespace 27 structure = abilab.Structure.from_file(abidata.cif_file("si.cif")) 28 pseudos = abidata.pseudos("14si.pspnc")
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/dports/science/py-abipy/abipy-0.9.0/abipy/integration_tests/ |
H A D | itest_flows_from_files.py | 5 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)
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/dports/science/py-abipy/abipy-0.9.0/abipy/scripts/tests/ |
H A D | test_abilab.py | 4 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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