iodata.test.test_fchk module

Test iodata.formats.fchk module.

check_load_azirine(key, numbers)

Perform some basic checks on a azirine fchk file.

check_load_dump_consistency(tmpdir, fn, match=None)

Check if dumping and loading an FCHK file results in the same data.

Parameters:

• tmpdir (str) – The temporary directory to dump and load the file.

• fn (str) – The filename to load.

• match (Optional[str]) – When given, loading the file is expected to raise a warning whose message string contains match.

check_load_nitrogen(key, numbers, numbers_spin)

Perform some basic checks on a nitrogen fchk file.

check_normalization_dm_azirine(key)

Perform some basic checks on a 2h-azirine fchk file.

check_trj_basics(trj, nsteps, title, irc)

Check sizes of arrays, step and point attributes.

load_fchk_helper(fn_fchk)

Load a testing fchk file with iodata.iodata.load_one.

load_fchk_trj_helper(fn_fchk)

Load a trajectory from a testing fchk file with iodata.iodata.load_many.

test_atfrozen()

test_atgradient()

test_athessian()

test_atmasses()

test_dump_fchk_from_molden(tmpdir, path, match)

test_dump_fchk_from_molekel(tmpdir, path, match)

test_dump_fchk_from_wfn(tmpdir, path)

test_dump_fchk_from_wfn_fci_lif(tmpdir)

test_dump_fchk_from_wfn_fci_lih_cation(tmpdir)

test_dump_fchk_from_wfx(tmpdir, path)

test_dump_fchk_from_wfx_lih_cisd_cation(tmpdir)

test_generalized()

test_load_azirine_cc()

test_load_azirine_ci()

test_load_azirine_mp2()

test_load_azirine_mp3()

test_load_dump_consistence_fchk(tmpdir, path)

test_load_fchk_ch3_rohf_g03()

test_load_fchk_ghost_atoms()

test_load_fchk_h_sto3g_num()

test_load_fchk_hf_sto3g_num()

test_load_fchk_hf_water_atcharges()

test_load_fchk_lih_321g_hf()

test_load_fchk_nonexistent()

test_load_fchk_o2_cc_pvtz_cart_num()

test_load_fchk_o2_cc_pvtz_pure_num()

test_load_fchk_water_sto3g_hf()

test_load_fchk_water_sto3g_hf_qchem()

test_load_monosilicic_acid_hf_lan()

test_load_nbasis_indep(tmpdir)

test_load_nitrogen_cc()

test_load_nitrogen_ci()

test_load_nitrogen_mp2()

test_load_nitrogen_mp3()

test_load_water_hfs_321g()

test_nelec_charge()

test_normalization_dm_azirine_cc()

test_normalization_dm_azirine_ci()

test_normalization_dm_azirine_mp2()

test_normalization_dm_azirine_mp3()

test_peroxide_irc()

test_peroxide_opt()

test_peroxide_relaxed_scan()

test_peroxide_tsopt()

test_spinpol()