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/dports/science/py-abipy/abipy-0.9.0/abipy/data/tests/
H A Dtest_data.py3 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):
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/dports/science/py-abipy/abipy-0.9.0/abipy/flowtk/tests/
H A Dtest_effmass_works.py2 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")
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/dports/science/py-abipy/abipy-0.9.0/abipy/scripts/tests/
H A Dtest_scripts.py5 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")
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/dports/science/py-abipy/abipy-0.9.0/abipy/electrons/tests/
H A Dtest_scissors.py2 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")
H A Dtest_charges.py5 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")
H A Dtest_bse.py4 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"))
/dports/science/py-abipy/abipy-0.9.0/abipy/examples/plot/
H A Dplot_optic.py11 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"),
H A Dplot_potentials.py11 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:
H A Dplot_phbands_grid.py16 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")]
H A Dplot_qpbands_with_scissor.py12 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
H A Dplot_qpbands_with_interpolation.py10 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:
H A Dplot_phonons_lo_to.py10 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"))
H A Dplot_multiple_hist.py10 import abipy.data as abidata namespace
13 abidata.ref_file("sic_relax_HIST.nc"),
14 abidata.ref_file("sic_relax_HIST.nc"),
H A Dplot_a2f.py10 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:
H A Dplot_ebands_edos.py10 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:
/dports/science/py-abipy/abipy-0.9.0/abipy/core/tests/
H A Dtest_structure.py4 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")
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/dports/science/py-abipy/abipy-0.9.0/abipy/examples/flows/
H A Drun_effmass_dfpt.py15 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…
H A Drun_effmass_finitediff.py12 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…
H A Drun_relax_and_ebands.py13 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)
H A Drun_si_ebands.py11 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)
H A Drun_from_files.py11 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")
/dports/science/py-abipy/abipy-0.9.0/abipy/abio/tests/
H A Dtest_inputs.py4 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")
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/dports/science/py-abipy/abipy-0.9.0/abipy/benchmarks/
H A Dgs_pureomp.py6 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")
H A Dgs_kpara.py6 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")
/dports/science/py-abipy/abipy-0.9.0/abipy/dfpt/tests/
H A Dtest_phonons.py7 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"))
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