/dports/science/py-abipy/abipy-0.9.0/abipy/data/tests/ |
H A D | test_data.py | 3 import abipy.data as abidata namespace 13 ncpseudo_h = abidata.pseudo("01h.pspgth") 15 paw_table = abidata.pseudos("1h.paw", "28ni.paw") 17 assert os.path.isfile(abidata.cif_file("al.cif")) 18 assert os.path.isfile(abidata.pyscript("plot_bz.py")) 20 d = abidata.get_mp_structures_dict() 23 structure = abidata.structure_from_cif("gan2.cif") 26 structure = abidata.structure_from_mpid("mp-4820") 29 abidata.structure_from_mpid("foobar") 36 class MyGenerator(abidata.AbinitFilesGenerator): [all …]
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/dports/science/py-abipy/abipy-0.9.0/abipy/flowtk/tests/ |
H A D | test_effmass_works.py | 2 import abipy.data as abidata namespace 4 import abipy.data as abidata namespace 15 si_structure = abidata.structure_from_cif("si.cif") 17 …scf_input = gs_input(si_structure, pseudos=abidata.pseudos("14si.pspnc"), ecut=4, spin_mode="unpol… 42 den_node=abidata.ref_file("si_DEN.nc")) 51 si_structure = abidata.structure_from_cif("si.cif") 53 …scf_input = gs_input(si_structure, pseudos=abidata.pseudos("14si.pspnc"), ecut=4, spin_mode="unpol… 74 si_structure = abidata.structure_from_cif("si.cif") 76 …scf_input = gs_input(si_structure, pseudos=abidata.pseudos("14si.pspnc"), ecut=4, spin_mode="unpol… 95 ddb_path = abidata.ref_file("refs/mgo_v8t57/mgo_zpr_t57o_DS3_DDB") [all …]
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/dports/science/py-abipy/abipy-0.9.0/abipy/scripts/tests/ |
H A D | test_scripts.py | 5 import abipy.data as abidata namespace 95 runabi = abidata.ref_file("refs/si_ebands/run.abi") 120 gan2_cif = abidata.cif_file("gan2.cif") 123 path = abidata.ref_file(f) 136 ncfile = abidata.ref_file("tgw1_9o_DS4_SIGRES.nc") 142 ncfile = abidata.ref_file("tgw1_9o_DS4_SIGRES.nc") 160 cif_file = abidata.cif_file("gan2.cif") 170 ncfile = abidata.ref_file("si_scf_WFK.nc") 177 ncfile = abidata.ref_file("si_scf_WFK.nc") 446 ncpath = abidata.ref_file("si_nscf_GSR.nc") [all …]
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/dports/science/py-abipy/abipy-0.9.0/abipy/electrons/tests/ |
H A D | test_scissors.py | 2 import abipy.data as abidata namespace 14 with abilab.abiopen(abidata.ref_file("si_g0w0ppm_nband30_SIGRES.nc")) as sigma_file: 23 with abilab.abiopen(abidata.ref_file("si_nscf_GSR.nc")) as nc: 28 with abilab.abiopen(abidata.ref_file("si_scf_GSR.nc")) as nc: 54 builder = ScissorsBuilder.from_file(abidata.ref_file("si_g0w0ppm_nband30_SIGRES.nc")) 72 bands_filepath = abidata.ref_file("si_nscf_WFK.nc") 75 dos_filepath = abidata.ref_file("si_scf_GSR.nc")
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H A D | test_charges.py | 5 import abipy.data as abidata namespace 16 si_structure = abilab.Structure.from_file(abidata.cif_file("si.cif")) 24 si_structure = abilab.Structure.from_file(abidata.cif_file("si.cif")) 38 den_path = abidata.ref_file("si_DEN.nc")
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H A D | test_bse.py | 4 import abipy.data as abidata namespace 15 with MdfReader(abidata.ref_file("tbs_4o_DS2_MDF.nc")) as r: 43 with MdfFile(abidata.ref_file("tbs_4o_DS2_MDF.nc")) as mdf_file: 83 mdf_paths = abidata.ref_files("si_444_MDF.nc", "si_666_MDF.nc", "si_888_MDF.nc") 106 robot = abilab.MdfRobot.from_dir(os.path.join(abidata.dirpath, "refs", "si_bse_kpoints")) 110 robot.scan_dir(os.path.join(abidata.dirpath, "refs", "si_bse_kpoints"))
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/dports/science/py-abipy/abipy-0.9.0/abipy/examples/plot/ |
H A D | plot_optic.py | 11 import abipy.data as abidata namespace 15 filename = abidata.ref_file("gaas_121212_OPTIC.nc") 34 abidata.ref_file("gaas_444_OPTIC.nc"), 35 abidata.ref_file("gaas_888_OPTIC.nc"), 36 abidata.ref_file("gaas_121212_OPTIC.nc"),
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H A D | plot_potentials.py | 11 import abipy.data as abidata namespace 14 with abiopen(abidata.ref_file("ni_666k_POT.nc")) as ncfile: 20 with abiopen(abidata.ref_file("ni_666k_VHA.nc")) as ncfile: 26 with abiopen(abidata.ref_file("ni_666k_VXC.nc")) as ncfile: 32 with abiopen(abidata.ref_file("ni_666k_VHXC.nc")) as ncfile:
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H A D | plot_phbands_grid.py | 16 import abipy.data as abidata namespace 19 phbst_paths = 2 * [abidata.ref_file("trf2_5.out_PHBST.nc")] 32 phbst_paths = 3 * [abidata.ref_file("trf2_5.out_PHBST.nc")] 33 phdos_paths = 3 * [abidata.ref_file("trf2_5.out_PHDOS.nc")]
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H A D | plot_qpbands_with_scissor.py | 12 import abipy.data as abidata namespace 16 sigma_file = abiopen(abidata.ref_file("si_g0w0ppm_nband30_SIGRES.nc")) 35 ks_bands = abiopen(abidata.ref_file("si_nscf_GSR.nc")).ebands 39 ks_mpbands = abiopen(abidata.ref_file("si_scf_GSR.nc")).ebands
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H A D | plot_qpbands_with_interpolation.py | 10 import abipy.data as abidata namespace 14 sigres = abiopen(abidata.ref_file("si_g0w0ppm_nband30_SIGRES.nc")) 17 with abiopen(abidata.ref_file("si_nscf_GSR.nc")) as gsr_nscf: 22 with abiopen(abidata.ref_file("si_scf_GSR.nc")) as gsr_scf:
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H A D | plot_phonons_lo_to.py | 10 import abipy.data as abidata namespace 15 with abiopen(abidata.ref_file("ZnSe_hex_886.out_PHBST.nc")) as ncfile: 21 phbands.read_non_anal_from_file(abidata.ref_file("ZnSe_hex_886.anaddb.nc"))
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H A D | plot_multiple_hist.py | 10 import abipy.data as abidata namespace 13 abidata.ref_file("sic_relax_HIST.nc"), 14 abidata.ref_file("sic_relax_HIST.nc"),
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H A D | plot_a2f.py | 10 import abipy.data as abidata namespace 12 phdos_path = abidata.ref_file("al_161616q_PHDOS.nc") 14 with abilab.abiopen(abidata.ref_file("al_888k_161616q_A2F.nc")) as ncfile:
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H A D | plot_ebands_edos.py | 10 import abipy.data as abidata namespace 14 with abiopen(abidata.ref_file("si_nscf_GSR.nc")) as nscf_file: 19 with abiopen(abidata.ref_file("si_scf_GSR.nc")) as gs_file:
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/dports/science/py-abipy/abipy-0.9.0/abipy/core/tests/ |
H A D | test_structure.py | 4 import abipy.data as abidata namespace 18 for filename in abidata.WFK_NCFILES + abidata.GSR_NCFILES: 47 si = Structure.as_structure(abidata.cif_file("si.cif")) 61 si_wfk = Structure.as_structure(abidata.ref_file("si_scf_WFK.nc")) 188 llzo = Structure.from_file(abidata.cif_file("LLZO_oxi.cif")) 197 mgb2 = abidata.structure_from_ucell("MgB2") 224 pseudos = abidata.pseudos("12mg.pspnc", "5b.pspnc") 282 gan2 = Structure.from_file(abidata.cif_file("gan2.cif")) 309 mgb2 = abidata.structure_from_ucell("MgB2") 310 sic = abidata.structure_from_ucell("SiC") [all …]
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/dports/science/py-abipy/abipy-0.9.0/abipy/examples/flows/ |
H A D | run_effmass_dfpt.py | 15 import abipy.data as abidata namespace 23 …pseudos = abidata.pseudos("14si.pspnc") if usepaw == 0 else abidata.pseudos("Si.GGA_PBE-JTH-paw.xm… 25 …pseudos = abidata.pseudos("Si_r.psp8") if usepaw == 0 else abidata.pseudos("Si.GGA_PBE-JTH-paw.xml…
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H A D | run_effmass_finitediff.py | 12 import abipy.data as abidata namespace 20 …pseudos = abidata.pseudos("14si.pspnc") if usepaw == 0 else abidata.pseudos("Si.GGA_PBE-JTH-paw.xm… 22 …pseudos = abidata.pseudos("Si_r.psp8") if usepaw == 0 else abidata.pseudos("Si.GGA_PBE-JTH-paw.xml…
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H A D | run_relax_and_ebands.py | 13 import abipy.data as abidata namespace 19 pseudos = abidata.pseudos("14si.pspnc") 20 structure = abilab.Structure.from_file(abidata.cif_file("si.cif")) 72 pseudos = abidata.pseudos("14si.pspnc") 75 multi = abilab.MultiDataset(structure=abidata.cif_file("si.cif"), pseudos=pseudos, ndtset=2)
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H A D | run_si_ebands.py | 11 import abipy.data as abidata namespace 18 …pseudos = abidata.pseudos("14si.pspnc") if usepaw == 0 else abidata.pseudos("Si.GGA_PBE-JTH-paw.xm… 21 multi = abilab.MultiDataset(structure=abidata.cif_file("si.cif"), pseudos=pseudos, ndtset=2)
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H A D | run_from_files.py | 11 import abipy.data as abidata namespace 18 multi = abilab.MultiDataset(structure=abidata.cif_file("si.cif"), 19 pseudos=abidata.pseudos("14si.pspnc"), ndtset=2) 71 den_filepath = abidata.ref_file("si_DEN.nc")
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/dports/science/py-abipy/abipy-0.9.0/abipy/abio/tests/ |
H A D | test_inputs.py | 4 import abipy.data as abidata namespace 166 pseudo = abidata.pseudo("14si.pspnc") 231 … si2_inp = AbinitInput(structure=abidata.cif_file("si.cif"), pseudos=abidata.pseudos("14si.pspnc"), 276 … inp_si = AbinitInput(structure=abidata.cif_file("si.cif"), pseudos=abidata.pseudos("14si.pspnc")) 348 … inp = ebands_input(abidata.cif_file("si.cif"), abidata.pseudos("14si.pspnc"), kppa=10, ecut=2)[0] 364 pseudos = abidata.pseudos("31ga.pspnc", "7n.pspnc") 588 … inp = ebands_input(abidata.cif_file("si.cif"), abidata.pseudos("14si.pspnc"), kppa=10, ecut=2)[0] 601 pseudo = abidata.pseudo("14si.pspnc") 690 self.structure = abidata.structure_from_ucell("Si") 830 self.structure = abidata.structure_from_ucell("Si") [all …]
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/dports/science/py-abipy/abipy-0.9.0/abipy/benchmarks/ |
H A D | gs_pureomp.py | 6 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") 15 structure = abidata.structure_from_ucell("SiO2-alpha")
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H A D | gs_kpara.py | 6 import abipy.data as abidata namespace 14 … pseudos = abidata.pseudos("14si.pspnc") if not paw else abidata.pseudos("Si.GGA_PBE-JTH-paw.xml") 15 structure = abidata.structure_from_ucell("Si")
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/dports/science/py-abipy/abipy-0.9.0/abipy/dfpt/tests/ |
H A D | test_phonons.py | 7 import abipy.data as abidata namespace 23 filename = abidata.ref_file("trf2_5.out_PHBST.nc") 33 with abilab.abiopen(abidata.ref_file("trf2_5.out_PHBST.nc")) as nc: 154 phbands.read_non_anal_from_file(abidata.ref_file("ZnSe_hex_886.anaddb.nc")) 167 phbst_filename = abidata.ref_file("trf2_5.out_PHBST.nc") 176 phdos_filename = abidata.ref_file("trf2_5.out_PHDOS.nc") 194 with abilab.abiopen(abidata.ref_file("trf2_5.out_PHBST.nc")) as ncfile: 274 phbst_paths = 2 * [abidata.ref_file("trf2_5.out_PHBST.nc")] 275 phdos_paths = 2 * [abidata.ref_file("trf2_5.out_PHDOS.nc")] 345 ncfile = PhdosFile(abidata.ref_file("trf2_5.out_PHDOS.nc")) [all …]
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