PyPI project
abipy
29 indexed releases ยท newest sdist 1.0.0 with 467 indexed members
Files in 1.0.0 abipy-1.0.0.tar.gz
- abipy/__init__.py
- abipy/_integration_tests_/itest_bandstructure_schedflow_0/_fix_flow.py
- abipy/_integration_tests_/itest_bandstructure_schedflow_current/_fix_flow.py
- abipy/_integration_tests_/itest_htc_bandstructure_policy0/_fix_flow.py
- abipy/_integration_tests_/itest_htc_bandstructure_policycurrent/_fix_flow.py
- abipy/_integration_tests_/itest_unconverged_scf_policy__0/_fix_flow.py
- abipy/_integration_tests_/itest_unconverged_scf_policy__current/_fix_flow.py
- abipy/abilab.py
- abipy/abio/__init__.py
- abipy/abio/abivar_database/__init__.py
- abipy/abio/abivar_database/variables.py
- abipy/abio/abivar_database/variables_abinit.py
- abipy/abio/abivar_database/variables_aim.py
- abipy/abio/abivar_database/variables_anaddb.py
- abipy/abio/abivar_database/variables_atdep.py
- abipy/abio/abivar_database/variables_multibinit.py
- abipy/abio/abivar_database/variables_optic.py
- abipy/abio/abivars.py
- abipy/abio/abivars_db.py
- abipy/abio/decorators.py
- abipy/abio/enums.py
- abipy/abio/factories.py
- abipy/abio/input_tags.py
- abipy/abio/inputs.py
- abipy/abio/outputs.py
- abipy/abio/robots.py
- abipy/abio/timer.py
- abipy/abio/variable.py
- abipy/benchmarks/__init__.py
- abipy/benchmarks/_dfpt_phonon_tio2.py
- abipy/benchmarks/_runemall.py
- abipy/benchmarks/_string5.py
- abipy/benchmarks/bse_haydock.py
- abipy/benchmarks/dfpt_autoparal_phonon.py
- abipy/benchmarks/dfpt_ddk.py
- abipy/benchmarks/dfpt_phonon.py
- abipy/benchmarks/eph_al.py
- abipy/benchmarks/gs_au108.py
- abipy/benchmarks/gs_autoparal.py
- abipy/benchmarks/gs_febio3.py
- abipy/benchmarks/gs_istwfk.py
- abipy/benchmarks/gs_kpara.py
- abipy/benchmarks/gs_mpifft.py
- abipy/benchmarks/gs_paralkgb.py
- abipy/benchmarks/gs_pureomp.py
- abipy/benchmarks/gs_ti256.py
- abipy/benchmarks/gs_uo2.py
- abipy/benchmarks/gs_useylm.py
- abipy/benchmarks/gsio_paralkgb.py
- abipy/benchmarks/moldyn1.py
- abipy/benchmarks/moldyn5.py
- abipy/benchmarks/rpa_optic.py
- abipy/benchmarks/scr_hilbert.py
- abipy/benchmarks/scr_rpa.py
- abipy/benchmarks/sigma_cd.py
- abipy/benchmarks/sigma_ppm.py
- abipy/benchmarks/test_scripts.py
- abipy/core/__init__.py
- abipy/core/abinit_units.py
- abipy/core/atom.py
- abipy/core/fields.py
- abipy/core/func1d.py
- abipy/core/globals.py
- abipy/core/gsphere.py
- abipy/core/irrepsdb.py
- abipy/core/kpoints.py
- abipy/core/mesh3d.py
- abipy/core/mixins.py
- abipy/core/pauli.py
- abipy/core/perl.py
- abipy/core/release.py
- abipy/core/restapi.py
- abipy/core/site_symmetries.py
- abipy/core/skw.py
- abipy/core/structure.py
- abipy/core/symmetries.py
- abipy/core/testing.py
- abipy/data/__init__.py
- abipy/data/benchmark_structures.py
- abipy/data/cifs/__init__.py
- abipy/data/cifs/p.py
- abipy/data/data_v-ZSISA-QHA.git/Si_v_ZSISA_approximation/plot_qha_approx.py
- abipy/data/data_v-ZSISA-QHA.git/ZnO_ZSISA_ElasticConstants/find_TEC_ECs/flow_TEC.py
- abipy/data/data_v-ZSISA-QHA.git/ZnO_ZSISA_QHA/method_2D.py
- abipy/data/data_v-ZSISA-QHA.git/ZnO_ZSISA_ThermalStress/find_thermalexpansion/StressTerget.py
- abipy/data/data_v-ZSISA-QHA.git/ZnO_ZSISA_ThermalStress/find_thermalexpansion/workflow.py
- abipy/data/data_v-ZSISA-QHA.git/ZnO_ZSISA_approximation/method_2D_app.py
- abipy/data/gwr_structures.py
- abipy/data/hgh_pseudos/__init__.py
- abipy/data/managers/__init__.py
- abipy/data/nist_database.py
- abipy/data/refs/__init__.py
- abipy/data/refs/_gen_all.py
- abipy/data/refs/al_eph/_runflow.py
- abipy/data/refs/al_g0w0_spfunc/gendata.py
- abipy/data/refs/alas_eph/run_dfpt_pot.py
- abipy/data/refs/alas_phonons/gendata.py
- abipy/data/refs/diamond_fullbz_sigeph/_runflow.py
- abipy/data/refs/diamond_sigeph/_runflow.py
- abipy/data/refs/gaas_optic/_runflow.py
- abipy/data/refs/gwr_egew/gendata.py
- abipy/data/refs/mgb2_fatbands/gendata.py
- abipy/data/refs/mgb2_phonons_nkpt_tsmear/run_mgb2_phonons_nkpt_tsmear.py
- abipy/data/refs/ni_ebands/gendata.py
- abipy/data/refs/si_bse/gendata.py
- abipy/data/refs/si_bse_kpoints/run_flow.py
- abipy/data/refs/si_ebands/gendata.py
- abipy/data/refs/si_g0w0/gendata.py
- abipy/data/refs/si_g0w0/qpdata.py
- abipy/data/refs/si_g0w0_ac/gendata.py
- abipy/data/refs/si_gw/gendata.py
- abipy/data/refs/sio2_screening/gendata.py
- abipy/data/refs/sio2_screening/plot_scr.py
- abipy/data/refs/znse_phonons/gendata.py
- abipy/data/ucells.py
- abipy/dfpt/__init__.py
- abipy/dfpt/anaddbnc.py
- abipy/dfpt/converters.py
- abipy/dfpt/ddb.py
- abipy/dfpt/deformation_utils.py
- abipy/dfpt/elastic.py
- abipy/dfpt/frozen_phonons.py
- abipy/dfpt/gruneisen.py
- abipy/dfpt/ifc.py
- abipy/dfpt/msqdos.py
- abipy/dfpt/phonons.py
- abipy/dfpt/phtk.py
- abipy/dfpt/qha.py
- abipy/dfpt/qha_2D.py
- abipy/dfpt/qha_general_stress.py
- abipy/dfpt/raman.py
- abipy/dfpt/vsound.py
- abipy/dfpt/vzsisa.py
- abipy/display/__init__.py
- abipy/display/mvtk.py
- abipy/display/utils.py
- abipy/dynamics/__init__.py
- abipy/dynamics/analyzer.py
- abipy/dynamics/cpx.py
- abipy/dynamics/hist.py
- abipy/electrons/__init__.py
- abipy/electrons/abitk.py
- abipy/electrons/arpes.py
- abipy/electrons/bse.py
- abipy/electrons/charges.py
- abipy/electrons/denpot.py
- abipy/electrons/ebands.py
- abipy/electrons/effmass_analyzer.py
- abipy/electrons/eskw.py
- abipy/electrons/fatbands.py
- abipy/electrons/fold2bloch.py
- abipy/electrons/gsr.py
- abipy/electrons/gw.py
- abipy/electrons/gwr.py
- abipy/electrons/lobster.py
- abipy/electrons/lruj.py
- abipy/electrons/optic.py
- abipy/electrons/orbmag.py
- abipy/electrons/psps.py
- abipy/electrons/scissors.py
- abipy/electrons/scr.py
- abipy/electrons/tchim.py
- abipy/embedding/__init__.py
- abipy/embedding/embedding_ifc.py
- abipy/embedding/utils_ifc.py
- abipy/eph/__init__.py
- abipy/eph/a2f.py
- abipy/eph/common.py
- abipy/eph/cumulant.py
- abipy/eph/eph_plotter.py
- abipy/eph/gkq.py
- abipy/eph/gpath.py
- abipy/eph/gstore.py
- abipy/eph/gwan.py
- abipy/eph/rta.py
- abipy/eph/sigeph.py
- abipy/eph/transportfile.py
- abipy/eph/v1qavg.py
- abipy/eph/v1qnu.py
- abipy/eph/v1sym.py
- abipy/eph/vpq.py
- abipy/eph/wkkp.py
- abipy/eph/wr.py
- abipy/examples/__init__.py
- abipy/examples/_make_readme.py
- abipy/examples/_runflows.py
- abipy/examples/_runplots.py
- abipy/examples/flows/__init__.py
- abipy/examples/flows/_under_develop/p.py
- abipy/examples/flows/_under_develop/pp_qha_2d.py
- abipy/examples/flows/_under_develop/pp_vzsisa.py
- abipy/examples/flows/_under_develop/pp_zsisa.py
- abipy/examples/flows/_under_develop/run_ebands_with_different_pseudos.py
- abipy/examples/flows/_under_develop/run_eph_sigma.py
- abipy/examples/flows/_under_develop/run_eph_zpr.py
- abipy/examples/flows/_under_develop/run_eph_zpr_from_files.py
- abipy/examples/flows/_under_develop/run_fd_displ.py
- abipy/examples/flows/_under_develop/run_fd_efield.py
- abipy/examples/flows/_under_develop/run_fd_hfield.py
- abipy/examples/flows/_under_develop/run_fd_strain.py
- abipy/examples/flows/_under_develop/run_fd_vs_dfpt.py
- abipy/examples/flows/_under_develop/run_ge_eph_pot.py
- abipy/examples/flows/_under_develop/run_gruneisen_phonopy_si.py
- abipy/examples/flows/_under_develop/run_gw.py
- abipy/examples/flows/_under_develop/run_gwsoc.py
- abipy/examples/flows/_under_develop/run_optic_old.py
- abipy/examples/flows/_under_develop/run_qptdmscr.py
- abipy/examples/flows/_under_develop/run_screening.py
- abipy/examples/flows/_under_develop/run_wyckoff.py
- abipy/examples/flows/advanced/run_gwr_compare_chi.py
- abipy/examples/flows/advanced/run_gwr_compare_rpaec.py
- abipy/examples/flows/advanced/run_gwr_compare_sigma.py
- abipy/examples/flows/advanced/run_gwr_sigma_with_regterm.py
- abipy/examples/flows/run_becs_and_epsilon_vs_kpts_new.py
- abipy/examples/flows/run_conducwork.py
- abipy/examples/flows/run_effmass_dfpt.py
- abipy/examples/flows/run_effmass_finitediff.py
- abipy/examples/flows/run_elastic.py
- abipy/examples/flows/run_eos.py
- abipy/examples/flows/run_eph_al.py
- abipy/examples/flows/run_eph_mob.py
- abipy/examples/flows/run_eph_pot.py
- abipy/examples/flows/run_eph_qpath.py
- abipy/examples/flows/run_fe_ebands.py
- abipy/examples/flows/run_flexoelectric.py
- abipy/examples/flows/run_frohlich_zpr.py
- abipy/examples/flows/run_frohlich_zpr_from_ddb.py
- abipy/examples/flows/run_from_files.py
- abipy/examples/flows/run_gaas_ebands_soc.py
- abipy/examples/flows/run_gkq.py
- abipy/examples/flows/run_gruneisen_abinit.py
- abipy/examples/flows/run_gs_vs_kpts.py
- abipy/examples/flows/run_gwconv_ecuteps.py
- abipy/examples/flows/run_gwr_g0w0.py
- abipy/examples/flows/run_ht_si_bsemdf.py
- abipy/examples/flows/run_ht_si_ebands.py
- abipy/examples/flows/run_ht_si_g0w0ppm.py
- abipy/examples/flows/run_ldaus.py
- abipy/examples/flows/run_lumi_Eu_doped_SLA.py
- abipy/examples/flows/run_lumi_NV_center.py
- abipy/examples/flows/run_mgb2_edoses.py
- abipy/examples/flows/run_mgb2_phonons_nkpt_tsmear.py
- abipy/examples/flows/run_nonlinear.py
- abipy/examples/flows/run_optic.py
- abipy/examples/flows/run_phfrozen_ebands.py
- abipy/examples/flows/run_phonons.py
- abipy/examples/flows/run_phonons_with_quad.py
- abipy/examples/flows/run_phonons_wkq.py
- abipy/examples/flows/run_phonopy_si.py
- abipy/examples/flows/run_qha_2d.py
- abipy/examples/flows/run_qha_vzsisa.py
- abipy/examples/flows/run_qha_zsisa.py
- abipy/examples/flows/run_raman_bse.py
- abipy/examples/flows/run_raman_optic.py
- abipy/examples/flows/run_relax.py
- abipy/examples/flows/run_relax_and_ebands.py
- abipy/examples/flows/run_relax_vs_kpts.py
- abipy/examples/flows/run_relax_vs_kpts_tsmear.py
- abipy/examples/flows/run_si_ebands.py
- abipy/examples/flows/run_si_g0w0.py
- abipy/examples/flows/run_sic_relax.py
- abipy/examples/flows/run_spin_spirals.py
- abipy/examples/plot/__init__.py
- abipy/examples/plot/_under_develop/plot_orbmag.py
- abipy/examples/plot/_under_develop/plot_vpq.py
- abipy/examples/plot/advanced/plot_eph_flow.py
- abipy/examples/plot/advanced/plot_eph_from_mp.py
- abipy/examples/plot/advanced/plot_fermisurface.py
- abipy/examples/plot/plot_a2f.py
- abipy/examples/plot/plot_bz.py
- abipy/examples/plot/plot_convergence.py
- abipy/examples/plot/plot_ddb_asr.py
- abipy/examples/plot/plot_ddb_convergence_alas.py
- abipy/examples/plot/plot_den.py
- abipy/examples/plot/plot_dfpt_cycle.py
- abipy/examples/plot/plot_ebands.py
- abipy/examples/plot/plot_ebands_boxplot.py
- abipy/examples/plot/plot_ebands_edos.py
- abipy/examples/plot/plot_ebands_grid.py
- abipy/examples/plot/plot_ebands_scatter3d.py
- abipy/examples/plot/plot_ebands_spin.py
- abipy/examples/plot/plot_edos.py
- abipy/examples/plot/plot_edos_grid.py
- abipy/examples/plot/plot_edos_vs_broad.py
- abipy/examples/plot/plot_efatbands.py
- abipy/examples/plot/plot_efatbands_lm.py
- abipy/examples/plot/plot_efatbands_spin.py
- abipy/examples/plot/plot_effmass.py
- abipy/examples/plot/plot_ejdos.py
- abipy/examples/plot/plot_fold2bloch.py
- abipy/examples/plot/plot_funcs.py
- abipy/examples/plot/plot_gpath.py
- abipy/examples/plot/plot_gruneisen.py
- abipy/examples/plot/plot_gscycle.py
- abipy/examples/plot/plot_gw_spectral_functions.py
- abipy/examples/plot/plot_gwr.py
- abipy/examples/plot/plot_hist.py
- abipy/examples/plot/plot_ifcs.py
- abipy/examples/plot/plot_kpath_from_ibz.py
- abipy/examples/plot/plot_lobster_cohp.py
- abipy/examples/plot/plot_lobster_files.py
- abipy/examples/plot/plot_lruj.py
- abipy/examples/plot/plot_lumi_1D_Eu_doped.py
- abipy/examples/plot/plot_lumi_1D_nv_center.py
- abipy/examples/plot/plot_mdf.py
- abipy/examples/plot/plot_multiple_hist.py
- abipy/examples/plot/plot_multiple_mdf.py
- abipy/examples/plot/plot_optic.py
- abipy/examples/plot/plot_phbands_and_dos.py
- abipy/examples/plot/plot_phbands_grid.py
- abipy/examples/plot/plot_phbands_nkpt_tsmear.py
- abipy/examples/plot/plot_phdos_grid.py
- abipy/examples/plot/plot_phonon_fatbands.py
- abipy/examples/plot/plot_phonon_pjdos.py
- abipy/examples/plot/plot_phonons.py
- abipy/examples/plot/plot_phonons_infrared.py
- abipy/examples/plot/plot_phonons_lo_to.py
- abipy/examples/plot/plot_phonons_msqd.py
- abipy/examples/plot/plot_phthermo.py
- abipy/examples/plot/plot_potentials.py
- abipy/examples/plot/plot_qha.py
- abipy/examples/plot/plot_qha_2d.py
- abipy/examples/plot/plot_qha_vs_qmesh.py
- abipy/examples/plot/plot_qha_vzsisa.py
- abipy/examples/plot/plot_qpbands_with_interpolation.py
- abipy/examples/plot/plot_qpbands_with_scissor.py
- abipy/examples/plot/plot_qpconvergence.py
- abipy/examples/plot/plot_qps.py
- abipy/examples/plot/plot_scqpgw.py
- abipy/examples/plot/plot_scr.py
- abipy/examples/plot/plot_scr_matrix.py
- abipy/examples/plot/plot_speed_of_sound.py
- abipy/examples/plot/plot_wannier90_abiwan.py
- abipy/examples/plot/plot_wannier90_wout.py
- abipy/examples/plot/plot_wfk.py
- abipy/examples/plot/plot_xrd.py
- abipy/examples/plot/plotly_phbands_and_dos.py
- abipy/flowtk/__init__.py
- abipy/flowtk/abiinspect.py
- abipy/flowtk/abiobjects.py
- abipy/flowtk/abiphonopy.py
- abipy/flowtk/abitimer.py
- abipy/flowtk/dfpt_flows.py
- abipy/flowtk/dfpt_works.py
- abipy/flowtk/effmass_works.py
- abipy/flowtk/eph_flows.py
- abipy/flowtk/events.py
- abipy/flowtk/finitediff.py
- abipy/flowtk/flows.py
- abipy/flowtk/gruneisen.py
- abipy/flowtk/gs_works.py
- abipy/flowtk/gw_works.py
- abipy/flowtk/gwr_works.py
- abipy/flowtk/launcher.py
- abipy/flowtk/lumi_works.py
- abipy/flowtk/mocks.py
- abipy/flowtk/netcdf.py
- abipy/flowtk/nodes.py
- abipy/flowtk/pseudos.py
- abipy/flowtk/psrepos.py
- abipy/flowtk/qadapters.py
- abipy/flowtk/qha_2d.py
- abipy/flowtk/qjobs.py
- abipy/flowtk/qutils.py
- abipy/flowtk/scheduler_error_handlers.py
- abipy/flowtk/scheduler_error_parsers.py
- abipy/flowtk/tasks.py
- abipy/flowtk/utils.py
- abipy/flowtk/vzsisa.py
- abipy/flowtk/works.py
- abipy/flowtk/wrappers.py
- abipy/flowtk/zsisa.py
- abipy/integration_tests/__init__.py
- abipy/integration_tests/check_yaml.py
- abipy/integration_tests/conftest.py
- abipy/integration_tests/itest_ebands.py
- abipy/integration_tests/itest_flows_from_files.py
- abipy/integration_tests/itest_frohlich_zpr.py
- abipy/integration_tests/itest_gw.py
- abipy/integration_tests/itest_handlers.py
- abipy/integration_tests/itest_optic.py
- abipy/integration_tests/itest_phonons.py
- abipy/integration_tests/itest_phonopy.py
- abipy/integration_tests/itest_relaxations.py
- abipy/integration_tests/itest_scheduler.py
- abipy/iotools/__init__.py
- abipy/iotools/cube.py
- abipy/iotools/visualizer.py
- abipy/iotools/xsf.py
- abipy/lumi/__init__.py
- abipy/lumi/deltaSCF.py
- abipy/lumi/lineshape.py
- abipy/lumi/utils_lumi.py
- abipy/ml/__init__.py
- abipy/ml/aseml.py
- abipy/ml/extxyz_generator.py
- abipy/ml/ml_phonopy.py
- abipy/ml/ml_relax.py
- abipy/ml/neb.py
- abipy/ml/relax_scanner.py
and 67 more members in this release
Indexed releases
- 1.0.0
abipy-1.0.0.tar.gz467 members - 1.0.0
abipy-1.0.0-py2.py3-none-any.whl609 members - 0.9.8
abipy-0.9.8.tar.gz437 members - 0.9.8
abipy-0.9.8-py2.py3-none-any.whl568 members - 0.9.7
abipy-0.9.7.tar.gz433 members - 0.9.7
abipy-0.9.7-py2.py3-none-any.whl508 members - 0.9.6
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abipy-0.9.6-py2.py3-none-any.whl568 members - 0.9.4
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abipy-0.9.4-py2.py3-none-any.whl567 members - 0.9.3
abipy-0.9.3.tar.gz486 members - 0.9.3
abipy-0.9.3-py2.py3-none-any.whl545 members - 0.9.2
abipy-0.9.2.tar.gz429 members - 0.9.2
abipy-0.9.2-py2.py3-none-any.whl510 members - 0.9.1
abipy-0.9.1.tar.gz398 members - 0.9.1
abipy-0.9.1-py2.py3-none-any.whl488 members - 0.9.0
abipy-0.9.0.tar.gz388 members - 0.9.0
abipy-0.9.0-py2.py3-none-any.whl477 members - 0.8.0
abipy-0.8.0.tar.gz380 members - 0.8.0
abipy-0.8.0-py2.py3-none-any.whl470 members - 0.7.0
abipy-0.7.0.tar.gz377 members - 0.6.0
abipy-0.6.0.tar.gz361 members - 0.6.0
abipy-0.6.0-py2.py3-none-any.whl427 members - 0.5.0
abipy-0.5.0.tar.gz344 members - 0.5.0
abipy-0.5.0-py2.py3-none-any.whl407 members - 0.4.1
abipy-0.4.1.tar.gz361 members - 0.3.0
abipy-0.3.0-py2.py3-none-any.whl393 members - 0.2.0
abipy-0.2.0.tar.gz305 members - 0.2.0
abipy-0.2.0-py27-none-any.whl302 members