99 def testADF_ADF2004_01_Fe_ox3_final_out(logfile):  argument
101     assert logfile.data.homos[0] == 59 and logfile.data.homos[1] == 54
103     assert logfile.data.metadata["legacy_package_version"] == "2004.01"
104     assert logfile.data.metadata["package_version"] == "2004.01+200410211341"
106         parse_version(logfile.data.metadata["package_version"]), Version
110 def testADF_ADF2013_01_dvb_gopt_b_unconverged_adfout(logfile):  argument
112     assert hasattr(logfile.data, 'optdone') and not logfile.data.optdone
114     assert logfile.data.metadata["legacy_package_version"] == "2013.01"
115     assert logfile.data.metadata["package_version"] == "2013.01+201309012319"
117         parse_version(logfile.data.metadata["package_version"]), Version
121 def testADF_ADF2013_01_stopiter_dvb_sp_adfout(logfile):  argument
125     assert not hasattr(logfile.data, "scfvalues")
127     assert logfile.data.metadata["package_version"] == "2013.01+201309012319"
130 def testADF_ADF2013_01_stopiter_dvb_sp_b_adfout(logfile):  argument
133     assert len(logfile.data.scfvalues[0]) == 2
135     assert logfile.data.metadata["package_version"] == "2013.01+201309012319"
138 def testADF_ADF2013_01_stopiter_dvb_sp_c_adfout(logfile):  argument
142     assert not hasattr(logfile.data, "scfvalues")
144     assert logfile.data.metadata["package_version"] == "2013.01+201309012319"
147 def testADF_ADF2013_01_stopiter_dvb_sp_d_adfout(logfile):  argument
151     assert not hasattr(logfile.data, "scfvalues")
153     assert logfile.data.metadata["package_version"] == "2013.01+201309012319"
156 def testADF_ADF2013_01_stopiter_dvb_un_sp_adfout(logfile):  argument
160     assert not hasattr(logfile.data, "scfvalues")
162     assert logfile.data.metadata["package_version"] == "2013.01+201309012319"
165 def testADF_ADF2013_01_stopiter_dvb_un_sp_c_adfout(logfile):  argument
169     assert not hasattr(logfile.data, "scfvalues")
171     assert logfile.data.metadata["package_version"] == "2013.01+201309012319"
174 def testADF_ADF2013_01_stopiter_MoOCl4_sp_adfout(logfile):  argument
178     assert not hasattr(logfile.data, "scfvalues")
180     assert logfile.data.metadata["package_version"] == "2013.01+201309012319"
183 def testADF_ADF2014_01_DMO_ORD_orig_out(logfile):  argument
187     assert hasattr(logfile.data, 'polarizabilities')
188     assert len(logfile.data.polarizabilities) == 1
189     assert logfile.data.polarizabilities[0].shape == (3, 3)
192     isotropic_calc = numpy.average(numpy.diag(logfile.data.polarizabilities[0]))
196     assert logfile.data.metadata["legacy_package_version"] == "2014"
197     assert logfile.data.metadata["package_version"] == "2014dev42059"
199         parse_version(logfile.data.metadata["package_version"]), Version
201     assert logfile.data.metadata["package_version_date"] == "2014-06-11"
202     assert logfile.data.metadata["package_version_description"] == "development version"
205 def testADF_ADF2016_166_tddft_0_31_new_out(logfile):  argument
207     assert logfile.data.metadata["legacy_package_version"] == "2016"
208     assert logfile.data.metadata["package_version"] == "2016dev53619"
210         parse_version(logfile.data.metadata["package_version"]), Version
212     assert logfile.data.metadata["package_version_date"] == "2016-07-21"
213     assert "package_version_description" not in logfile.data.metadata
216 def testADF_ADF2016_fa2_adf_out(logfile):  argument
218     assert hasattr(logfile.data, "atombasis")
219     assert [b for ab in logfile.data.atombasis for b in ab] == list(range(logfile.data.nbasis))
221     assert logfile.data.metadata["legacy_package_version"] == "2016"
222     assert logfile.data.metadata["package_version"] == "2016dev50467"
224         parse_version(logfile.data.metadata["package_version"]), Version
226     assert logfile.data.metadata["package_version_date"] == "2016-02-17"
227     assert logfile.data.metadata["package_version_description"] == "branches/AndrewAtkins/ADF-Shar"
233 def testDALTON_DALTON_2013_dvb_td_normalprint_out(logfile):  argument
270     assert hasattr(logfile.data, "etenergies")
271     assert not hasattr(logfile.data, "etsecs")
272     assert hasattr(logfile.data, "etsyms")
273     assert hasattr(logfile.data, "etoscs")
275     assert logfile.data.metadata["legacy_package_version"] == "2013.4"
276 …assert logfile.data.metadata["package_version"] == "2013.4+7abef2ada27562fe5e02849d6caeaa67c961732…
278         parse_version(logfile.data.metadata["package_version"]), Version
282 def testDALTON_DALTON_2015_dalton_atombasis_out(logfile):  argument
286     assert hasattr(logfile.data, "nbasis")
287     assert logfile.data.nbasis == 37
288     assert hasattr(logfile.data, "atombasis")
290     assert logfile.data.metadata["legacy_package_version"] == "2015.0"
291 …assert logfile.data.metadata["package_version"] == "2015.0+d34efb170c481236ad60c789dea90a4c857c6ba…
293         parse_version(logfile.data.metadata["package_version"]), Version
297 def testDALTON_DALTON_2015_dalton_intgrl_out(logfile):  argument
301     assert hasattr(logfile.data, "nbasis")
302     assert logfile.data.nbasis == 4
303     assert hasattr(logfile.data, "atombasis")
305 …assert logfile.data.metadata["package_version"] == "2015.0+d34efb170c481236ad60c789dea90a4c857c6ba…
308 def testDALTON_DALTON_2015_dvb_td_normalprint_out(logfile):  argument
312     assert hasattr(logfile.data, "etenergies")
313     assert not hasattr(logfile.data, "etsecs")
314     assert hasattr(logfile.data, "etsyms")
315     assert hasattr(logfile.data, "etoscs")
317 …assert logfile.data.metadata["package_version"] == "2015.0+d34efb170c481236ad60c789dea90a4c857c6ba…
320 def testDALTON_DALTON_2015_stopiter_dalton_dft_out(logfile):  argument
322     assert len(logfile.data.scfvalues[0]) == 8
324 …assert logfile.data.metadata["package_version"] == "2015.0+d34efb170c481236ad60c789dea90a4c857c6ba…
327 def testDALTON_DALTON_2015_stopiter_dalton_hf_out(logfile):  argument
329     assert len(logfile.data.scfvalues[0]) == 5
331 …assert logfile.data.metadata["package_version"] == "2015.0+d34efb170c481236ad60c789dea90a4c857c6ba…
334 def testDALTON_DALTON_2016_huge_neg_polar_freq_out(logfile):  argument
338     assert hasattr(logfile.data, "polarizabilities")
339     assert len(logfile.data.polarizabilities) == 3
340     assert abs(logfile.data.polarizabilities[2][0, 0] - 183.6308) < 1.0e-5
342     assert logfile.data.metadata["legacy_package_version"] == "2016.2"
343 …assert logfile.data.metadata["package_version"] == "2016.2+7db4647eac203e51aae7da3cbc289f55146b30e…
345         parse_version(logfile.data.metadata["package_version"]), Version
349 def testDALTON_DALTON_2016_huge_neg_polar_stat_out(logfile):  argument
353     assert hasattr(logfile.data, "polarizabilities")
354     assert len(logfile.data.polarizabilities) == 1
355     assert abs(logfile.data.polarizabilities[0][1, 1] + 7220.150408) < 1.0e-7
357 …assert logfile.data.metadata["package_version"] == "2016.2+7db4647eac203e51aae7da3cbc289f55146b30e…
360 def testDALTON_DALTON_2016_Trp_polar_response_diplnx_out(logfile):  argument
366     assert hasattr(logfile.data, "polarizabilities")
367     assert abs(logfile.data.polarizabilities[0][0, 0] - 95.11540019) < 1.0e-8
368     assert numpy.count_nonzero(numpy.isnan(logfile.data.polarizabilities)) == 8
370 …assert logfile.data.metadata["package_version"] == "2016.2+7db4647eac203e51aae7da3cbc289f55146b30e…
373 def testDALTON_DALTON_2018_dft_properties_nosym_H2O_cc_pVDZ_out(logfile):  argument
380     assert logfile.data.metadata["legacy_package_version"] == "2019.alpha"
381     assert logfile.data.metadata["package_version"] == "2019.alpha"
383         parse_version(logfile.data.metadata["package_version"]), Version
387 def testDALTON_DALTON_2018_tdhf_2000_out(logfile):  argument
391     assert hasattr(logfile.data, "etsecs")
393         assert len(getattr(logfile.data, attr)) == 9
394     assert logfile.data.etsecs[0][0] == [(1, 0), (2, 0), -0.9733558768]
396     assert logfile.data.metadata["legacy_package_version"] == "2019.alpha"
397 …assert logfile.data.metadata["package_version"] == "2019.alpha+25947a3d842ee2ebb42bff87a4dd64adbbd…
399         parse_version(logfile.data.metadata["package_version"]), Version
403 def testDALTON_DALTON_2018_tdhf_2000_sym_out(logfile):  argument
407     assert hasattr(logfile.data, "etsecs")
409         assert len(getattr(logfile.data, attr)) == 3
410     assert logfile.data.etsecs[0][0] == [(1, 0), (2, 0), 0.9733562358]
412 …assert logfile.data.metadata["package_version"] == "2019.alpha+25947a3d842ee2ebb42bff87a4dd64adbbd…
415 def testDALTON_DALTON_2018_tdhf_normal_out(logfile):  argument
419     assert hasattr(logfile.data, "etsecs")
421         assert len(getattr(logfile.data, attr)) == 9
422     assert logfile.data.etsecs[0][0] == [(1, 0), (2, 0), -0.9733558768]
424 …assert logfile.data.metadata["package_version"] == "2019.alpha+25947a3d842ee2ebb42bff87a4dd64adbbd…
427 def testDALTON_DALTON_2018_tdhf_normal_sym_out(logfile):  argument
431     assert hasattr(logfile.data, "etsecs")
433         assert len(getattr(logfile.data, attr)) == 3
434     assert logfile.data.etsecs[0][0] == [(1, 0), (2, 0), 0.9733562358]
436 …assert logfile.data.metadata["package_version"] == "2019.alpha+25947a3d842ee2ebb42bff87a4dd64adbbd…
439 def testDALTON_DALTON_2018_tdpbe_2000_out(logfile):  argument
443     assert hasattr(logfile.data, "etsecs")
445         assert len(getattr(logfile.data, attr)) == 9
446     assert logfile.data.etsecs[0][0] == [(1, 0), (2, 0), 0.9992665559]
448 …assert logfile.data.metadata["package_version"] == "2019.alpha+25947a3d842ee2ebb42bff87a4dd64adbbd…
451 def testDALTON_DALTON_2018_tdpbe_2000_sym_out(logfile):  argument
455     assert hasattr(logfile.data, "etsecs")
457         assert len(getattr(logfile.data, attr)) == 3
458     assert logfile.data.etsecs[0][0] == [(1, 0), (2, 0), 0.9992672154]
460 …assert logfile.data.metadata["package_version"] == "2019.alpha+25947a3d842ee2ebb42bff87a4dd64adbbd…
463 def testDALTON_DALTON_2018_tdpbe_normal_out(logfile):  argument
467     assert hasattr(logfile.data, "etsecs")
469         assert len(getattr(logfile.data, attr)) == 9
470     assert logfile.data.etsecs[0][0] == [(1, 0), (2, 0), 0.9992665559]
472 …assert logfile.data.metadata["package_version"] == "2019.alpha+25947a3d842ee2ebb42bff87a4dd64adbbd…
475 def testDALTON_DALTON_2018_tdpbe_normal_sym_out(logfile):  argument
479     assert hasattr(logfile.data, "etsecs")
481         assert len(getattr(logfile.data, attr)) == 3
482     assert logfile.data.etsecs[0][0] == [(1, 0), (2, 0), 0.9992672154]
484 …assert logfile.data.metadata["package_version"] == "2019.alpha+25947a3d842ee2ebb42bff87a4dd64adbbd…
490 def testGAMESS_Firefly8_0_dvb_gopt_a_unconverged_out(logfile):  argument
492     assert hasattr(logfile.data, 'optdone') and not logfile.data.optdone
494     assert logfile.data.metadata["legacy_package_version"] == "8.0.1"
495     assert logfile.data.metadata["package_version"] == "8.0.1+8540"
497         parse_version(logfile.data.metadata["package_version"]), Version
501 def testGAMESS_Firefly8_0_h2o_log(logfile):  argument
503     assert logfile.data.mocoeffs[0][0][0] == -0.994216
505     assert logfile.data.metadata["legacy_package_version"] == "8.0.0"
506     assert logfile.data.metadata["package_version"] == "8.0.0+7651"
508         parse_version(logfile.data.metadata["package_version"]), Version
512 def testGAMESS_Firefly8_0_stopiter_firefly_out(logfile):  argument
514     assert len(logfile.data.scfvalues[0]) == 6
516     assert logfile.data.metadata["package_version"] == "8.0.1+8540"
519 def testGAMESS_Firefly8_1_benzene_am1_log(logfile):  argument
521     assert hasattr(logfile.data, 'mocoeffs')
523     assert logfile.data.metadata["legacy_package_version"] == "8.1.0"
524     assert logfile.data.metadata["package_version"] == "8.1.0+9035"
526         parse_version(logfile.data.metadata["package_version"]), Version
530 def testGAMESS_Firefly8_1_naphtalene_t_0_out(logfile):  argument
532     assert hasattr(logfile.data, 'mocoeffs')
534     assert logfile.data.metadata["legacy_package_version"] == "8.1.1"
535     assert logfile.data.metadata["package_version"] == "8.1.1+9295"
537         parse_version(logfile.data.metadata["package_version"]), Version
541 def testGAMESS_Firefly8_1_naphtalene_t_0_SP_out(logfile):  argument
543     assert hasattr(logfile.data, 'mocoeffs')
545     assert logfile.data.metadata["package_version"] == "8.1.1+9295"
551 def testGAMESS_GAMESS_US2008_N2_UMP2_out(logfile):  argument
553     assert hasattr(logfile.data, "mpenergies")
554     assert len(logfile.data.mpenergies) == 1
555     assert abs(logfile.data.mpenergies[0] + 2975.97) < 0.01
557     assert logfile.data.metadata["legacy_package_version"] == "2008R1"
558     assert logfile.data.metadata["package_version"] == "2008.r1"
560         parse_version(logfile.data.metadata["package_version"]), Version
564 def testGAMESS_GAMESS_US2008_N2_ROMP2_out(logfile):  argument
566     assert hasattr(logfile.data, "mpenergies")
567     assert len(logfile.data.mpenergies) == 1
568     assert abs(logfile.data.mpenergies[0] + 2975.97) < 0.01
570     assert logfile.data.metadata["package_version"] == "2008.r1"
573 def testGAMESS_GAMESS_US2009_open_shell_ccsd_test_log(logfile):  argument
575     assert hasattr(logfile.data, "ccenergies")
576     assert len(logfile.data.ccenergies) == 1
577     assert abs(logfile.data.ccenergies[0] + 3501.50) < 0.01
579     assert logfile.data.metadata["legacy_package_version"] == "2009R3"
580     assert logfile.data.metadata["package_version"] == "2009.r3"
582         parse_version(logfile.data.metadata["package_version"]), Version
586 def testGAMESS_GAMESS_US2009_paulo_h2o_mp2_out(logfile):  argument
588     assert hasattr(logfile.data, "mpenergies")
589     assert len(logfile.data.mpenergies) == 1
590     assert abs(logfile.data.mpenergies[0] + 2072.13) < 0.01
592     assert logfile.data.metadata["package_version"] == "2009.r3"
595 def testGAMESS_GAMESS_US2012_dvb_gopt_a_unconverged_out(logfile):  argument
597     assert hasattr(logfile.data, 'optdone') and not logfile.data.optdone
599     assert logfile.data.metadata["legacy_package_version"] == "2012R2"
600     assert logfile.data.metadata["package_version"] == "2012.r2"
602         parse_version(logfile.data.metadata["package_version"]), Version
606 def testGAMESS_GAMESS_US2012_stopiter_gamess_out(logfile):  argument
608     assert len(logfile.data.scfvalues[0]) == 10
610     assert logfile.data.metadata["package_version"] == "2012.r1"
613 def testGAMESS_GAMESS_US2013_N_UHF_out(logfile):  argument
615     assert len(logfile.data.moenergies) == 2
617     assert logfile.data.metadata["legacy_package_version"] == "2013R1"
618     assert logfile.data.metadata["package_version"] == "2013.r1"
620         parse_version(logfile.data.metadata["package_version"]), Version
624 def testGAMESS_GAMESS_US2014_CdtetraM1B3LYP_log(logfile):  argument
626     assert len(logfile.data.mocoeffs) == 2
627     assert numpy.count_nonzero(logfile.data.mocoeffs[0][79-1:, :]) == 258
628     assert numpy.count_nonzero(logfile.data.mocoeffs[0][80-1: 0:]) == 0
629     assert logfile.data.mocoeffs[0].all() == logfile.data.mocoeffs[1].all()
631     assert logfile.data.metadata["legacy_package_version"] == "2014R1"
632     assert logfile.data.metadata["package_version"] == "2014.r1"
634         parse_version(logfile.data.metadata["package_version"]), Version
638 def testGAMESS_GAMESS_US2018_exam45_log(logfile):  argument
640     assert not hasattr(logfile.data, 'etenergies')
642     assert logfile.data.metadata["legacy_package_version"] == "2018R2"
643     assert logfile.data.metadata["package_version"] == "2018.r2"
645         parse_version(logfile.data.metadata["package_version"]), Version
648 def testGAMESS_GAMESS_US2018_exam46_log(logfile):  argument
653     assert len(logfile.data.scfvalues[0]) == 113
654     assert logfile.data.metadata["legacy_package_version"] == "2018R3"
655     assert logfile.data.metadata["package_version"] == "2018.r3"
657         parse_version(logfile.data.metadata["package_version"]), Version
661 def testGAMESS_WinGAMESS_dvb_td_trplet_2007_03_24_r1_out(logfile):  argument
669     assert len(logfile.data.etenergies) == number
670 … idx_lambdamax = [i for i, x in enumerate(logfile.data.etoscs) if x == max(logfile.data.etoscs)][0]
671     assert abs(logfile.data.etenergies[idx_lambdamax] - 24500) < 100
672     assert len(logfile.data.etoscs) == number
673     assert abs(max(logfile.data.etoscs) - 0.0) < 0.01
674     assert len(logfile.data.etsecs) == number
676     assert logfile.data.metadata["legacy_package_version"] == "2007R1"
677     assert logfile.data.metadata["package_version"] == "2007.r1"
679         parse_version(logfile.data.metadata["package_version"]), Version
682 def testnoparseGAMESS_WinGAMESS_H2O_def2SVPD_triplet_2019_06_30_R1_out(logfile):  argument
685     data = ccread(os.path.join(__filedir__,logfile))
699 def testGAMESS_UK_GAMESS_UK8_0_dvb_gopt_hf_unconverged_out(logfile):  argument
700     assert hasattr(logfile.data, 'optdone') and not logfile.data.optdone
702     assert logfile.data.metadata["legacy_package_version"] == "8.0"
703     assert logfile.data.metadata["package_version"] == "8.0+6248"
705         parse_version(logfile.data.metadata["package_version"]), Version
709 def testGAMESS_UK_GAMESS_UK8_0_stopiter_gamessuk_dft_out(logfile):  argument
711     assert len(logfile.data.scfvalues[0]) == 7
713     assert logfile.data.metadata["package_version"] == "8.0+6248"
716 def testGAMESS_UK_GAMESS_UK8_0_stopiter_gamessuk_hf_out(logfile):  argument
718     assert len(logfile.data.scfvalues[0]) == 5
720     assert logfile.data.metadata["package_version"] == "8.0+6248"
725 def testGaussian_Gaussian98_C_bigmult_log(logfile):  argument
730     assert logfile.data.charge == -3
731     assert logfile.data.mult == 10
732     assert logfile.data.homos[0] == 8
733     assert logfile.data.homos[1] == -1 # No occupied beta orbitals
735     assert logfile.data.metadata["legacy_package_version"] == "98revisionA.11.3"
736     assert logfile.data.metadata["package_version"] == "1998+A.11.3"
738         parse_version(logfile.data.metadata["package_version"]), Version
742 def testGaussian_Gaussian98_NIST_CCCBDB_1himidaz_m21b0_out(logfile):  argument
747     assert len(logfile.data.atomcoords) == 10
751     assert len(logfile.data.mpenergies) == 1
753     assert logfile.data.metadata["legacy_package_version"] == "98revisionA.7"
754     assert logfile.data.metadata["package_version"] == "1998+A.7"
756         parse_version(logfile.data.metadata["package_version"]), Version
760 def testGaussian_Gaussian98_NIST_CCCBDB_1himidaz_m23b6_out(logfile):  argument
762     assert hasattr(logfile.data, 'charge')
763     assert hasattr(logfile.data, 'metadata')
764     assert hasattr(logfile.data, 'mult')
766     assert logfile.data.metadata["package_version"] == "1998+A.7"
769 def testGaussian_Gaussian98_test_Cu2_log(logfile):  argument
771     assert logfile.data.nbasis == 38
773 …  assert logfile.data.metadata["cpu_time"] == [datetime.timedelta(seconds=25, microseconds=800000)]
774     assert "wall_time" not in logfile.data.metadata
775     assert logfile.data.metadata["legacy_package_version"] == "98revisionA.11.4"
776     assert logfile.data.metadata["package_version"] == "1998+A.11.4"
778         parse_version(logfile.data.metadata["package_version"]), Version
782 def testGaussian_Gaussian98_test_H2_log(logfile):  argument
787     assert logfile.data.atomcharges['natural'][0] == 0.0
788     assert logfile.data.atomcharges['natural'][1] == 0.0
790     assert logfile.data.metadata["package_version"] == "1998+A.11.4"
793 def testGaussian_Gaussian98_water_zmatrix_nosym_log(logfile):  argument
800     assert len(logfile.data.atomcoords) == 1
801     assert logfile.data.natom == 3
803     assert logfile.data.metadata["package_version"] == "1998+A.11.3"
806 def testGaussian_Gaussian03_AM1_SP_out(logfile):  argument
808     assert len(logfile.data.scfvalues[0]) == 13
810     assert logfile.data.metadata["legacy_package_version"] == "03revisionE.01"
811     assert logfile.data.metadata["package_version"] == "2003+E.01"
813         parse_version(logfile.data.metadata["package_version"]), Version
817 def testGaussian_Gaussian03_anthracene_log(logfile):  argument
819     assert len(logfile.data.vibsyms) == len(logfile.data.vibfreqs)
821     assert logfile.data.metadata["legacy_package_version"] == "03revisionC.02"
822     assert logfile.data.metadata["package_version"] == "2003+C.02"
824         parse_version(logfile.data.metadata["package_version"]), Version
828 def testGaussian_Gaussian03_borane_opt_log(logfile):  argument
830     assert logfile.data.optstatus[-1] == logfile.data.OPT_DONE
831     assert logfile.data.nmo == 609
833     assert logfile.data.metadata["package_version"] == "2003+E.01"
836 def testGaussian_Gaussian03_chn1_log(logfile):  argument
841     assert not hasattr(logfile.data, "mocoeffs")
843     assert logfile.data.metadata["legacy_package_version"] == "03revisionB.04"
844     assert logfile.data.metadata["package_version"] == "2003+B.04"
846         parse_version(logfile.data.metadata["package_version"]), Version
850 def testGaussian_Gaussian03_cyclopropenyl_rhf_g03_cut_log(logfile):  argument
856     assert len(logfile.data.atomcoords) == len(logfile.data.geovalues)
858     assert logfile.data.metadata["package_version"] == "2003+C.02"
861 def testGaussian_Gaussian03_DCV4T_C60_log(logfile):  argument
867     assert len(logfile.data.coreelectrons) == 102
868     assert logfile.data.coreelectrons[101] == 2
870     assert logfile.data.metadata["legacy_package_version"] == "03revisionD.02"
871     assert logfile.data.metadata["package_version"] == "2003+D.02"
873         parse_version(logfile.data.metadata["package_version"]), Version
877 def testGaussian_Gaussian03_dvb_gopt_symmfollow_log(logfile):  argument
883     assert len(logfile.data.atomcoords) == len(logfile.data.geovalues)
885     assert logfile.data.metadata["cpu_time"] == [datetime.timedelta(seconds=99)]
886     assert "wall_time" not in logfile.data.metadata
887     assert logfile.data.metadata["legacy_package_version"] == "03revisionC.01"
888     assert logfile.data.metadata["package_version"] == "2003+C.01"
890         parse_version(logfile.data.metadata["package_version"]), Version
894 def testGaussian_Gaussian03_mendes_out(logfile):  argument
897     for i, x in enumerate(logfile.data.coreelectrons):
903     assert logfile.data.metadata["package_version"] == "2003+C.02"
906 def testGaussian_Gaussian03_Mo4OSibdt2_opt_log(logfile):  argument
911     assert logfile.data.optstatus[-1] == logfile.data.OPT_DONE
912     assert hasattr(logfile.data, "atomcoords")
914     assert logfile.data.metadata["package_version"] == "2003+C.02"
917 def testGaussian_Gaussian03_orbgs_log(logfile):  argument
919     assert hasattr(logfile.data, "coreelectrons"), "Missing coreelectrons"
920     assert logfile.data.coreelectrons[0] == 28
921     assert logfile.data.coreelectrons[15] == 10
922     assert logfile.data.coreelectrons[20] == 10
923     assert logfile.data.coreelectrons[23] == 10
925     assert logfile.data.metadata["package_version"] == "2003+C.02"
928 def testGaussian_Gaussian09_100_g09(logfile):  argument
930     assert logfile.data.natom == 54
931     assert logfile.data.homos == [104]
933     assert logfile.data.metadata["legacy_package_version"] == "09revisionB.01"
934     assert logfile.data.metadata["package_version"] == "2009+B.01"
936         parse_version(logfile.data.metadata["package_version"]), Version
940 def testGaussian_Gaussian09_25DMF_HRANH_log(logfile):  argument
942     assert hasattr(logfile.data, "vibanharms"), "Missing vibanharms"
943     anharms = logfile.data.vibanharms
944     N = len(logfile.data.vibfreqs)
949     assert logfile.data.metadata["package_version"] == "2009+B.01"
952 def testGaussian_Gaussian09_2D_PES_all_converged_log(logfile):  argument
954     assert ccData.OPT_UNCONVERGED not in logfile.data.optstatus
956     assert logfile.data.metadata["legacy_package_version"] == "09revisionD.01"
957     assert logfile.data.metadata["package_version"] == "2009+D.01"
959         parse_version(logfile.data.metadata["package_version"]), Version
963     assert numpy.all(numpy.isnan(logfile.data.scanenergies))
966 def testGaussian_Gaussian09_2D_PES_one_unconverged_log(logfile):  argument
968     assert ccData.OPT_UNCONVERGED in logfile.data.optstatus
970     assert logfile.data.metadata["package_version"] == "2009+D.01"
973 def testGaussian_Gaussian09_534_out(logfile):  argument
975     assert logfile.data.etsyms[0] == "Singlet-?Sym"
976     assert abs(logfile.data.etenergies[0] - 20920.55328) < 1.0
978     assert logfile.data.metadata["legacy_package_version"] == "09revisionA.02"
979     assert logfile.data.metadata["package_version"] == "2009+A.02"
981         parse_version(logfile.data.metadata["package_version"]), Version
985 def testGaussian_Gaussian09_BSL_opt_freq_DFT_out(logfile):  argument
989     assert hasattr(logfile.data, 'moments')
991     assert logfile.data.moments[1][1] == 0.5009
993     assert logfile.data.moments[4][-1] == -77.9600
995     assert logfile.data.metadata["package_version"] == "2009+D.01"
998 def testGaussian_Gaussian09_dvb_gopt_unconverged_log(logfile):  argument
1000     assert hasattr(logfile.data, 'optdone') and not logfile.data.optdone
1001     assert logfile.data.optstatus[-1] == logfile.data.OPT_UNCONVERGED
1003 …  assert logfile.data.metadata["cpu_time"] == [datetime.timedelta(seconds=27, microseconds=700000)]
1004     assert "wall_time" not in logfile.data.metadata
1005     assert logfile.data.metadata["package_version"] == "2009+D.01"
1008 def testGaussian_Gaussian09_dvb_lowdin_log(logfile):  argument
1010     assert "mulliken" in logfile.data.atomcharges
1011     assert "lowdin" in logfile.data.atomcharges
1013     assert logfile.data.metadata["package_version"] == "2009+A.02"
1016 def testGaussian_Gaussian09_Dahlgren_TS_log(logfile):  argument
1018     assert hasattr(logfile.data, "ccenergies")
1019     assert abs(logfile.data.ccenergies[0] - (-11819.96506609)) < 0.001
1021     assert logfile.data.metadata["package_version"] == "2009+A.02"
1024 def testGaussian_Gaussian09_irc_point_log(logfile):  argument
1026     assert hasattr(logfile.data, "vibfreqs")
1027     assert len(logfile.data.vibfreqs) == 11
1029     assert logfile.data.metadata["package_version"] == "2009+D.01"
1032 def testGaussian_Gaussian09_issue_460_log(logfile):  argument
1051     assert hasattr(logfile.data, 'scfvalues')
1052     assert logfile.data.scfvalues[0][0, 0] == 3.37e-03
1053     assert numpy.isnan(logfile.data.scfvalues[0][0, 2])
1055     assert logfile.data.metadata["package_version"] == "2009+D.01"
1058 def testGaussian_Gaussian09_OPT_td_g09_out(logfile):  argument
1060     assert len(logfile.data.etrotats) == 10
1061     assert logfile.data.etrotats[0] == -0.4568
1063     assert logfile.data.metadata["package_version"] == "2009+A.02"
1066 def testGaussian_Gaussian09_OPT_td_out(logfile):  argument
1068     assert len(logfile.data.etrotats) == 10
1069     assert logfile.data.etrotats[0] == -0.4568
1071     assert logfile.data.metadata["package_version"] == "2003+B.05"
1074 def testGaussian_Gaussian09_OPT_oniom_log(logfile):  argument
1077     assert logfile.data.metadata["package_version"] == "2009+D.01"
1080 def testGaussian_Gaussian09_oniom_IR_intensity_log(logfile):  argument
1082     assert hasattr(logfile.data, 'vibirs')
1083     assert len(logfile.data.vibirs) == 216
1085     assert logfile.data.metadata["package_version"] == "2009+C.01"
1088 def testGaussian_Gaussian09_Ru2bpyen2_H2_freq3_log(logfile):  argument
1090     assert len(logfile.data.atomnos) == 69
1092     assert logfile.data.metadata["package_version"] == "2009+A.02"
1095 def testGaussian_Gaussian09_benzene_HPfreq_log(logfile):  argument
1097     assert abs(logfile.data.vibdisps[0,0,2] - (-0.04497)) < 0.00001
1099     assert logfile.data.metadata["package_version"] == "2009+C.01"
1102 def testGaussian_Gaussian09_benzene_freq_log(logfile):  argument
1104     assert abs(logfile.data.vibdisps[0,0,2] - (-0.04)) < 0.00001
1106     assert logfile.data.metadata["package_version"] == "2009+C.01"
1109 def testGaussian_Gaussian09_relaxed_PES_testH2_log(logfile):  argument
1111     atomcoords = logfile.data.atomcoords
1112     optstatus = logfile.data.optstatus
1117     assert logfile.data.metadata["package_version"] == "2009+D.01"
1120 def testGaussian_Gaussian09_relaxed_PES_testCO2_log(logfile):  argument
1122     atomcoords = logfile.data.atomcoords
1123     optstatus = logfile.data.optstatus
1145     assert logfile.data.metadata["package_version"] == "2009+D.01"
1148 def testGaussian_Gaussian09_stopiter_gaussian_out(logfile):  argument
1150     assert len(logfile.data.scfvalues[0]) == 4
1152     assert logfile.data.metadata["package_version"] == "2009+D.01"
1154 def testGaussian_Gaussian09_benzene_excited_states_optimization_issue889_log(logfile):  argument
1156     assert logfile.data.etdips.shape == (20,3)
1157     assert len(logfile.data.etenergies) == 20
1158     assert logfile.data.etmagdips.shape == (20,3)
1159     assert len(logfile.data.etoscs) == 20
1160     assert len(logfile.data.etrotats) == 20
1161     assert len(logfile.data.etsecs) == 20
1162     assert logfile.data.etveldips.shape == (20,3)
1164 def testGaussian_Gaussian16_H3_natcharge_log(logfile):  argument
1168     assert isinstance(logfile.data.atomcharges, dict)
1169     assert "mulliken" in logfile.data.atomcharges
1170     assert "natural" in logfile.data.atomcharges
1171     assert numpy.all(logfile.data.atomcharges["natural"] == [ 0.0721, -0.1442,  0.0721])
1173 def testGaussian_Gaussian16_naturalspinorbitals_parsing_log(logfile):  argument
1176     assert isinstance(logfile.data.nsocoeffs, list)
1177     assert isinstance(logfile.data.nsocoeffs[0], numpy.ndarray)
1178     assert isinstance(logfile.data.nsocoeffs[1], numpy.ndarray)
1179     assert isinstance(logfile.data.nsooccnos, list)
1180     assert isinstance(logfile.data.nsooccnos[0], list)
1181     assert isinstance(logfile.data.nsooccnos[1], list)
1182     assert isinstance(logfile.data.aonames,list)
1183     assert isinstance(logfile.data.atombasis,list)
1185     assert numpy.shape(logfile.data.nsocoeffs) == (2,logfile.data.nmo,logfile.data.nmo)
1186     assert len(logfile.data.nsooccnos[0]) == logfile.data.nmo
1187     assert len(logfile.data.nsooccnos[1]) == logfile.data.nmo
1188     assert len(logfile.data.aonames) == logfile.data.nbasis
1189     assert len(numpy.ravel(logfile.data.atombasis)) == logfile.data.nbasis
1191     assert logfile.data.nsooccnos[0][14] == 0.00506
1192     assert logfile.data.nsooccnos[1][14] == 0.00318
1193     assert logfile.data.nsocoeffs[0][14,12] == 0.00618
1194     assert logfile.data.nsocoeffs[1][14,9] == 0.79289
1195     assert logfile.data.aonames[41] == 'O2_9D 0'
1196     assert logfile.data.atombasis[1][0] == 23
1198 …  assert logfile.data.metadata["cpu_time"] == [datetime.timedelta(seconds=74, microseconds=400000)]
1199 …  assert logfile.data.metadata["wall_time"] == [datetime.timedelta(seconds=3, microseconds=500000)]
1200     assert logfile.data.metadata["legacy_package_version"] == "16revisionA.03"
1201     assert logfile.data.metadata["package_version"] == "2016+A.03"
1203         parse_version(logfile.data.metadata["package_version"]), Version
1206 def testGaussian_Gaussian16_issue851_log(logfile):  argument
1209     assert isinstance(logfile.data.scannames, list)
1210     assert isinstance(logfile.data.scanparm, list)
1211     assert isinstance(logfile.data.scanenergies, list)
1213 def testGaussian_Gaussian16_issue962_log(logfile):  argument
1216     assert not hasattr(logfile.data, "scftargets")
1226 def testJaguar_Jaguar8_3_stopiter_jaguar_dft_out(logfile):  argument
1228     assert len(logfile.data.scfvalues[0]) == 4
1230     assert logfile.data.metadata["legacy_package_version"] == "8.3"
1231     assert logfile.data.metadata["package_version"] == "8.3+13"
1233         parse_version(logfile.data.metadata["package_version"]), Version
1237 def testJaguar_Jaguar8_3_stopiter_jaguar_hf_out(logfile):  argument
1239     assert len(logfile.data.scfvalues[0]) == 3
1241     assert logfile.data.metadata["package_version"] == "8.3+13"
1247 def testMolcas_Molcas18_test_standard_000_out(logfile):  argument
1249     assert not hasattr(logfile.data, "moenergies")
1250     assert not hasattr(logfile.data, "mocoeffs")
1252     assert logfile.data.metadata["legacy_package_version"] == "18.09"
1253 …assert logfile.data.metadata["package_version"] == "18.09+52-ge15dc38.81d3fb3dc6a5c5df6b3791ef1ef3…
1255         parse_version(logfile.data.metadata["package_version"]), Version
1259 def testMolcas_Molcas18_test_standard_001_out(logfile):  argument
1261     assert logfile.data.natom == 8
1264     assert logfile.data.nbasis == 30
1265     assert logfile.data.nmo == 30
1267 …assert logfile.data.metadata["package_version"] == "18.09+52-ge15dc38.81d3fb3dc6a5c5df6b3791ef1ef3…
1270 def testMolcas_Molcas18_test_standard_003_out(logfile):  argument
1272     assert logfile.data.charge == 0
1274 …assert logfile.data.metadata["package_version"] == "18.09+52-ge15dc38.81d3fb3dc6a5c5df6b3791ef1ef3…
1277 def testMolcas_Molcas18_test_standard_005_out(logfile):  argument
1279     assert len(logfile.data.atomcoords) == 2
1281 …assert logfile.data.metadata["package_version"] == "18.09+52-ge15dc38.81d3fb3dc6a5c5df6b3791ef1ef3…
1284 def testMolcas_Molcas18_test_stevenv_001_out(logfile):  argument
1286     assert not hasattr(logfile.data, "moenergies")
1287     assert not hasattr(logfile.data, "mocoeffs")
1289 …assert logfile.data.metadata["package_version"] == "18.09+52-ge15dc38.81d3fb3dc6a5c5df6b3791ef1ef3…
1292 def testMolcas_Molcas18_test_stevenv_desym_out(logfile):  argument
1294     assert len(logfile.data.scfvalues) == 1
1295     assert len(logfile.data.scfvalues[0]) == 26
1297 …assert logfile.data.metadata["package_version"] == "18.09+52-ge15dc38.81d3fb3dc6a5c5df6b3791ef1ef3…
1303 def testMolpro_Molpro2008_ch2o_molpro_casscf_out(logfile):  argument
1310     assert logfile.data.atombasis[-1] == []
1311     assert len(logfile.data.aonames) == logfile.data.nbasis
1315     assert len(logfile.data.moenergies) == 1
1316     assert logfile.data.moenergies[0].shape == (logfile.data.nmo, )
1317     assert len(logfile.data.mocoeffs) == 1
1318     assert logfile.data.mocoeffs[0].shape == (logfile.data.nmo, logfile.data.nbasis)
1321     assert logfile.data.mocoeffs[0][-2][0] == 0.0
1322     assert logfile.data.mocoeffs[0][0][-2] == 0.0
1324     assert isinstance(logfile.data.nocoeffs, numpy.ndarray)
1325     assert isinstance(logfile.data.nooccnos, numpy.ndarray)
1326     assert logfile.data.nocoeffs.shape == logfile.data.mocoeffs[0].shape
1327     assert len(logfile.data.nooccnos) == logfile.data.nmo
1328     assert logfile.data.nooccnos[27] == 1.95640
1330     assert logfile.data.metadata["legacy_package_version"] == "2012.1"
1331     assert logfile.data.metadata["package_version"] == "2012.1"
1333         parse_version(logfile.data.metadata["package_version"]), Version
1337 def testMolpro_Molpro2012_CHONHSH_HF_STO_3G_out(logfile):  argument
1339     assert len(logfile.data.gbasis) == 7
1340     assert len(logfile.data.gbasis[0]) == 3 # C
1341     assert len(logfile.data.gbasis[1]) == 3 # N
1342     assert len(logfile.data.gbasis[2]) == 3 # O
1343     assert len(logfile.data.gbasis[3]) == 5 # S
1344     assert len(logfile.data.gbasis[4]) == 1 # H
1345     assert len(logfile.data.gbasis[5]) == 1 # H
1346     assert len(logfile.data.gbasis[6]) == 1 # H
1348     assert logfile.data.metadata["legacy_package_version"] == "2012.1"
1349 …assert logfile.data.metadata["package_version"] == "2012.1.23+f8cfea266908527a8826bdcd5983aaf62e47…
1351         parse_version(logfile.data.metadata["package_version"]), Version
1355 def testMolpro_Molpro2012_dvb_gopt_unconverged_out(logfile):  argument
1357     assert hasattr(logfile.data, 'optdone') and not logfile.data.optdone
1359     assert logfile.data.metadata["legacy_package_version"] == "2012.1"
1360 …assert logfile.data.metadata["package_version"] == "2012.1.12+e112a8ab93d81616c1987a1f1ef3707d874b…
1362         parse_version(logfile.data.metadata["package_version"]), Version
1366 def testMolpro_Molpro2012_stopiter_molpro_dft_out(logfile):  argument
1368     assert len(logfile.data.scfvalues[0]) == 6
1370     assert logfile.data.metadata["legacy_package_version"] == "2012.1"
1371 …assert logfile.data.metadata["package_version"] == "2012.1+c18f7d37f9f045f75d4f3096db241dde02ddca0…
1373         parse_version(logfile.data.metadata["package_version"]), Version
1377 def testMolpro_Molpro2012_stopiter_molpro_hf_out(logfile):  argument
1379     assert len(logfile.data.scfvalues[0]) == 6
1381 …assert logfile.data.metadata["package_version"] == "2012.1+c18f7d37f9f045f75d4f3096db241dde02ddca0…
1387 def testMOPAC_MOPAC2016_9S3_uuu_Cs_cation_freq_PM7_out(logfile):  argument
1389     assert hasattr(logfile.data, 'vibfreqs')
1391     assert logfile.data.metadata["legacy_package_version"] == "2016"
1392     assert logfile.data.metadata["package_version"] == "16.175"
1394         parse_version(logfile.data.metadata["package_version"]), Version
1401 def testNWChem_NWChem6_0_dvb_gopt_hf_unconverged_out(logfile):  argument
1403     assert hasattr(logfile.data, 'optdone') and not logfile.data.optdone
1405     assert logfile.data.metadata["legacy_package_version"] == "6.0"
1406     assert logfile.data.metadata["package_version"] == "6.0"
1408         parse_version(logfile.data.metadata["package_version"]), Version
1412 def testNWChem_NWChem6_0_dvb_sp_hf_moments_only_quadrupole_out(logfile):  argument
1414     assert hasattr(logfile.data, 'moments') and len(logfile.data.moments) == 3
1415     assert len(logfile.data.moments[0]) == 3
1416     assert not logfile.data.moments[1].shape
1417     assert len(logfile.data.moments[2]) == 6
1419     assert logfile.data.metadata["package_version"] == "6.0"
1422 def testNWChem_NWChem6_0_dvb_sp_hf_moments_only_octupole_out(logfile):  argument
1424     assert hasattr(logfile.data, 'moments') and len(logfile.data.moments) == 4
1425     assert len(logfile.data.moments[0]) == 3
1426     assert not logfile.data.moments[1].shape
1427     assert not logfile.data.moments[2].shape
1428     assert len(logfile.data.moments[3]) == 10
1430     assert logfile.data.metadata["package_version"] == "6.0"
1433 def testNWChem_NWChem6_0_hydrogen_atom_ROHF_cc_pVDZ_out(logfile):  argument
1437     assert logfile.data.charge == 0
1438     assert logfile.data.natom == 1
1439     assert logfile.data.nbasis == 5
1440     assert logfile.data.nmo == 5
1441     assert len(logfile.data.moenergies) == 1
1442     assert logfile.data.moenergies[0].shape == (5,)
1443     assert logfile.data.homos.shape == (2,)
1444     assert logfile.data.homos[0] == 0
1445     assert logfile.data.homos[1] == -1
1447     assert logfile.data.metadata["package_version"] == "6.0"
1450 def testNWChem_NWChem6_0_hydrogen_atom_UHF_cc_pVDZ_out(logfile):  argument
1457     assert logfile.data.charge == 0
1458     assert logfile.data.natom == 1
1459     assert logfile.data.nbasis == 5
1460     assert logfile.data.nmo == 5
1461     assert len(logfile.data.moenergies) == 2
1462     assert logfile.data.moenergies[0].shape == (5,)
1463     assert logfile.data.moenergies[1].shape == (5,)
1464     assert logfile.data.homos.shape == (2,)
1465     assert logfile.data.homos[0] == 0
1466     assert logfile.data.homos[1] == -1
1468     assert logfile.data.metadata["package_version"] == "6.0"
1471 def testNWChem_NWChem6_5_stopiter_nwchem_dft_out(logfile):  argument
1473     assert len(logfile.data.scfvalues[0]) == 3
1475     assert logfile.data.metadata["legacy_package_version"] == "6.5"
1476     assert logfile.data.metadata["package_version"] == "6.5+26243"
1478         parse_version(logfile.data.metadata["package_version"]), Version
1482 def testNWChem_NWChem6_5_stopiter_nwchem_hf_out(logfile):  argument
1484     assert len(logfile.data.scfvalues[0]) == 2
1486     assert logfile.data.metadata["package_version"] == "6.5+26243"
1489 def testNWChem_NWChem6_8_526_out(logfile):  argument
1493     assert not hasattr(logfile.data, "scftargets")
1494     assert not hasattr(logfile.data, "scfvalues")
1496     assert logfile.data.metadata["legacy_package_version"] == "6.8.1"
1497     assert logfile.data.metadata["package_version"] == "6.8.1+g08bf49b"
1499         parse_version(logfile.data.metadata["package_version"]), Version
1506 def testORCA_ORCA2_8_co_cosmo_out(logfile):  argument
1519     assert hasattr(logfile.data, "scfenergies") and len(logfile.data.scfenergies) == 4
1521     assert logfile.data.metadata["legacy_package_version"] == "2.8"
1522     assert logfile.data.metadata["package_version"] == "2.8+2287"
1524         parse_version(logfile.data.metadata["package_version"]), Version
1528 def testORCA_ORCA2_9_job_out(logfile):  argument
1534     assert all([abs(sum(v)-1.0) < 0.0001 for k, v in logfile.data.atomspins.items()])
1536     assert logfile.data.metadata["legacy_package_version"] == "2.9.0"
1537     assert logfile.data.metadata["package_version"] == "2.9.0"
1539         parse_version(logfile.data.metadata["package_version"]), Version
1543 def testORCA_ORCA2_9_qmspeedtest_hf_out(logfile):  argument
1545     energy = logfile.data.scfenergies[-1]
1549     assert logfile.data.metadata["legacy_package_version"] == "2.9.1"
1550     assert logfile.data.metadata["package_version"] == "2.9.1"
1552         parse_version(logfile.data.metadata["package_version"]), Version
1556 def testORCA_ORCA3_0_chelpg_out(logfile):  argument
1558     assert 'chelpg' in logfile.data.atomcharges
1559     charges = logfile.data.atomcharges['chelpg']
1565 def testORCA_ORCA3_0_dvb_gopt_unconverged_out(logfile):  argument
1567     assert hasattr(logfile.data, 'optdone') and not logfile.data.optdone
1569     assert logfile.data.metadata["legacy_package_version"] == "3.0.1"
1570     assert logfile.data.metadata["package_version"] == "3.0.1"
1572         parse_version(logfile.data.metadata["package_version"]), Version
1576 def testORCA_ORCA3_0_polar_rhf_cg_out(logfile):  argument
1578     assert hasattr(logfile.data, 'polarizabilities')
1580     assert logfile.data.metadata["legacy_package_version"] == "3.0.3"
1581     assert logfile.data.metadata["package_version"] == "3.0.3"
1583         parse_version(logfile.data.metadata["package_version"]), Version
1587 def testORCA_ORCA3_0_polar_rhf_diis_out(logfile):  argument
1589     assert hasattr(logfile.data, 'polarizabilities')
1591     assert logfile.data.metadata["package_version"] == "3.0.3"
1594 def testORCA_ORCA3_0_stopiter_orca_scf_compact_out(logfile):  argument
1596     assert len(logfile.data.scfvalues[0]) == 1
1598     assert logfile.data.metadata["package_version"] == "3.0.1"
1601 def testORCA_ORCA3_0_stopiter_orca_scf_large_out(logfile):  argument
1603     assert len(logfile.data.scfvalues[0]) == 9
1605     assert logfile.data.metadata["package_version"] == "2.9.1"
1608 def testORCA_ORCA4_0_1_ttt_td_out(logfile):  argument
1610     assert hasattr(logfile.data, 'etsyms')
1611     assert len(logfile.data.etsecs) == 24
1612     assert len(logfile.data.etsecs[0]) == 1
1613     assert numpy.isnan(logfile.data.etsecs[0][0][2])
1614     assert len(logfile.data.etrotats) == 24
1615     assert logfile.data.etrotats[13] == -0.03974
1617     assert logfile.data.metadata["legacy_package_version"] == "4.0.0"
1618     assert logfile.data.metadata["package_version"] == "4.0.0"
1620         parse_version(logfile.data.metadata["package_version"]), Version
1624 def testORCA_ORCA4_0_hydrogen_fluoride_numfreq_out(logfile):  argument
1626     numpy.testing.assert_equal(logfile.data.vibfreqs, [4473.96])
1629 def testORCA_ORCA4_0_hydrogen_fluoride_usesym_anfreq_out(logfile):  argument
1631     numpy.testing.assert_equal(logfile.data.vibfreqs, [4473.89])
1634 def testORCA_ORCA4_0_invalid_literal_for_float_out(logfile):  argument
1636     assert hasattr(logfile.data, 'mocoeffs')
1637     assert logfile.data.mocoeffs[0].shape == (logfile.data.nmo, logfile.data.nbasis)
1641     assert logfile.data.mocoeffs[0][102][378] == -154.480939
1642     assert logfile.data.mocoeffs[0][103][378] == -111.069870
1643     assert logfile.data.mocoeffs[0][104][378] == -171.460819
1644     assert logfile.data.mocoeffs[0][105][378] == -79.052025
1645     assert logfile.data.mocoeffs[0][106][378] == 241.536860
1646     assert logfile.data.mocoeffs[0][107][378] == -92.159399
1648     assert logfile.data.metadata["legacy_package_version"] == "4.0.1.2"
1649     assert logfile.data.metadata["package_version"] == "4.0.1.2"
1651         parse_version(logfile.data.metadata["package_version"]), Version
1655 def testORCA_ORCA4_0_IrCl6_sp_out(logfile):  argument
1657     assert hasattr(logfile.data, 'scfvalues')
1658     assert len(logfile.data.scfvalues) == 1
1661     numpy.testing.assert_almost_equal(logfile.data.scfvalues[0][0], vals_first)
1662     numpy.testing.assert_almost_equal(logfile.data.scfvalues[0][-1], vals_last)
1664 def testORCA_ORCA4_0_comment_or_blank_line_out(logfile):  argument
1666     assert hasattr(logfile.data,"atomcoords")
1667     assert logfile.data.atomcoords.shape == (1, 8, 3)
1669     assert logfile.data.metadata["legacy_package_version"] == "4.0.1.2"
1670     assert logfile.data.metadata["package_version"] == "4.0.1.2"
1672         parse_version(logfile.data.metadata["package_version"]), Version
1676 def testORCA_ORCA4_1_725_out(logfile):  argument
1682     assert logfile.data.natom == 7
1683 …numpy.testing.assert_equal(logfile.data.atomnos, numpy.array([20, 17, 17, 17, 17, 17, 17], dtype=i…
1684     assert len(logfile.data.atomcharges["mulliken"]) == 7
1685     assert len(logfile.data.atomcharges["lowdin"]) == 7
1687     assert logfile.data.metadata["legacy_package_version"] == "4.1.x"
1688     assert logfile.data.metadata["package_version"] == "4.1dev+13440"
1690         parse_version(logfile.data.metadata["package_version"]), Version
1694 def testORCA_ORCA4_1_orca_from_issue_736_out(logfile):  argument
1696     assert len(logfile.data.scfvalues) == 23
1701     assert abs(logfile.data.scfvalues[14][0][1] - 537) < 1.0, logfile.data.scfvalues[14][0]
1704 def testORCA_ORCA4_1_porphine_out(logfile):  argument
1706     assert len(logfile.data.etenergies) == 1
1709 def testORCA_ORCA4_1_single_atom_freq_out(logfile):  argument
1711     assert len(logfile.data.vibdisps) == 0
1712     assert len(logfile.data.vibfreqs) == 0
1713     assert len(logfile.data.vibirs) == 0
1717     numpy.testing.assert_almost_equal(logfile.data.enthalpy, -460.14376, 5)
1718     numpy.testing.assert_almost_equal(logfile.data.entropy, 6.056e-5, 8)
1719     numpy.testing.assert_almost_equal(logfile.data.freeenergy, -460.16182, 6)
1722 def testORCA_ORCA4_2_947_out(logfile):  argument
1729     assert len(logfile.data.atomcoords) == 7
1730     assert len(logfile.data.grads) == 6
1733 def testORCA_ORCA4_2_MP2_gradient_out(logfile):  argument
1735     assert logfile.data.metadata["package_version"] == "4.2.0"
1736     assert hasattr(logfile.data, 'grads')
1737     assert logfile.data.grads.shape == (1, 3, 3)
1740     assert logfile.data.grads[idx] == -0.00040549
1742 def testORCA_ORCA4_2_long_input_out(logfile):  argument
1744     assert logfile.data.metadata["package_version"] == "4.2.0"
1745     assert hasattr(logfile.data, 'atomcoords')
1746     assert logfile.data.atomcoords.shape == (100, 12, 3)
1749 def testORCA_ORCA4_2_water_dlpno_ccsd_out(logfile):  argument
1765     assert hasattr(logfile.data, 'ccenergies')
1768 def testORCA_ORCA4_2_longer_input_out(logfile):  argument
1770 …assert logfile.data.metadata['input_file_contents'][-47:-4] == 'H   1.066878310   1.542378768  -0.…
1773 def testORCA_ORCA4_2_casscf_out(logfile):  argument
1775     assert numpy.isclose(logfile.data.etenergies[0], 28271.0)
1781 def testPsi3_Psi3_4_water_psi3_log(logfile):  argument
1786     assert logfile.data.nbasis == 25
1787     assert [len(ab) for ab in logfile.data.atombasis] == [15, 5, 5]
1789     assert logfile.data.metadata["legacy_package_version"] == "3.4"
1790     assert logfile.data.metadata["package_version"] == "3.4alpha"
1792         parse_version(logfile.data.metadata["package_version"]), Version
1799 def testPsi4_Psi4_beta5_dvb_gopt_hf_unconverged_out(logfile):  argument
1801     assert logfile.data.metadata["legacy_package_version"] == "beta5"
1802     assert logfile.data.metadata["package_version"] == "0!0.beta5"
1804         parse_version(logfile.data.metadata["package_version"]), Version
1806     assert hasattr(logfile.data, 'optdone') and not logfile.data.optdone
1809 def testPsi4_Psi4_beta5_sample_cc54_0_01_0_1_0_1_out(logfile):  argument
1811     assert logfile.data.metadata["legacy_package_version"] == "beta2+"
1812 …assert logfile.data.metadata["package_version"] == "0!0.beta2.dev+fa5960b375b8ca2a5e4000a48cb95e7f…
1814         parse_version(logfile.data.metadata["package_version"]), Version
1818 def testPsi4_Psi4_beta5_stopiter_psi_dft_out(logfile):  argument
1820     assert logfile.data.metadata["package_version"] == "0!0.beta5"
1822         parse_version(logfile.data.metadata["package_version"]), Version
1824     assert len(logfile.data.scfvalues[0]) == 7
1827 def testPsi4_Psi4_beta5_stopiter_psi_hf_out(logfile):  argument
1829     assert logfile.data.metadata["package_version"] == "0!0.beta5"
1830     assert len(logfile.data.scfvalues[0]) == 6
1833 def testPsi4_Psi4_0_5_sample_scf5_out(logfile):  argument
1834     assert logfile.data.metadata["legacy_package_version"] == "0.5"
1835     assert logfile.data.metadata["package_version"] == "1!0.5.dev+master-dbe9080"
1837         parse_version(logfile.data.metadata["package_version"]), Version
1841 def testPsi4_Psi4_0_5_water_fdgrad_out(logfile):  argument
1843     assert logfile.data.metadata["legacy_package_version"] == "1.2a1.dev429"
1844     assert logfile.data.metadata["package_version"] == "1!1.2a1.dev429+fixsym-7838fc1-dirty"
1846         parse_version(logfile.data.metadata["package_version"]), Version
1848     assert hasattr(logfile.data, 'grads')
1849     assert logfile.data.grads.shape == (1, 3, 3)
1850     assert abs(logfile.data.grads[0, 0, 2] - 0.05498126903657) < 1.0e-12
1853     assert logfile.data.mpenergies.shape == (5, 1)
1856 def testPsi4_Psi4_1_2_ch4_hf_opt_freq_out(logfile):  argument
1858     assert logfile.data.metadata["legacy_package_version"] == "1.2.1"
1859     assert logfile.data.metadata["package_version"] == "1!1.2.1.dev+HEAD-406f4de"
1861         parse_version(logfile.data.metadata["package_version"]), Version
1863     assert hasattr(logfile.data, 'mocoeffs')
1864     assert hasattr(logfile.data, 'vibdisps')
1865     assert hasattr(logfile.data, 'vibfreqs')
1871 def testQChem_QChem4_2_CH3___Na__RS_out(logfile):  argument
1881     assert logfile.data.metadata["legacy_package_version"] == "4.2.2"
1882     assert logfile.data.metadata["package_version"] == "4.2.2"
1884         parse_version(logfile.data.metadata["package_version"]), Version
1887     assert logfile.data.charge == 1
1888     assert logfile.data.mult == 2
1889     assert len(logfile.data.moenergies) == 2
1890     assert len(logfile.data.atomcoords[0]) == 5
1891     assert len(logfile.data.atomnos) == 5
1894     assert len(logfile.data.scfenergies) == 1
1896     assert abs(logfile.data.scfenergies[0] - scfenergy) < 1.0e-10
1898     assert logfile.data.nbasis == logfile.data.nmo == 40
1899     assert len(logfile.data.moenergies[0]) == 40
1900     assert len(logfile.data.moenergies[1]) == 40
1901     assert type(logfile.data.moenergies) == type([])
1902     assert type(logfile.data.moenergies[0]) == type(numpy.array([]))
1903     assert type(logfile.data.moenergies[1]) == type(numpy.array([]))
1906 def testQChem_QChem4_2_CH3___Na__RS_SCF_out(logfile):  argument
1916     assert logfile.data.metadata["legacy_package_version"] == "4.1.0.1"
1917     assert logfile.data.metadata["package_version"] == "4.1.0.1"
1919         parse_version(logfile.data.metadata["package_version"]), Version
1922     assert logfile.data.charge == 1
1923     assert logfile.data.mult == 2
1924     assert len(logfile.data.moenergies) == 2
1925     assert len(logfile.data.atomcoords[0]) == 5
1926     assert len(logfile.data.atomnos) == 5
1929     assert len(logfile.data.scfenergies) == 1
1931     assert abs(logfile.data.scfenergies[0] - scfenergy) < 1.0e-10
1933     assert logfile.data.nbasis == logfile.data.nmo == 40
1934     assert len(logfile.data.moenergies[0]) == 40
1935     assert len(logfile.data.moenergies[1]) == 40
1936     assert type(logfile.data.moenergies) == type([])
1937     assert type(logfile.data.moenergies[0]) == type(numpy.array([]))
1938     assert type(logfile.data.moenergies[1]) == type(numpy.array([]))
1941 def testQChem_QChem4_2_CH4___Na__out(logfile):  argument
1949     assert logfile.data.metadata["legacy_package_version"] == "4.2.0"
1950     assert logfile.data.metadata["package_version"] == "4.2.0"
1952         parse_version(logfile.data.metadata["package_version"]), Version
1955     assert logfile.data.charge == 1
1956     assert logfile.data.mult == 1
1957     assert len(logfile.data.moenergies) == 1
1958     assert len(logfile.data.atomcoords[0]) == 6
1959     assert len(logfile.data.atomnos) == 6
1962     assert len(logfile.data.scfenergies) == 1
1964     assert abs(logfile.data.scfenergies[0] - scfenergy) < 1.0e-10
1966     assert logfile.data.nbasis == logfile.data.nmo == 42
1967     assert len(logfile.data.moenergies[0]) == 42
1968     assert type(logfile.data.moenergies) == type([])
1969     assert type(logfile.data.moenergies[0]) == type(numpy.array([]))
1972 def testQChem_QChem4_2_CH3___Na__RS_SCF_noprint_out(logfile):  argument
1982     assert logfile.data.metadata["legacy_package_version"] == "4.3.0"
1983     assert logfile.data.metadata["package_version"] == "4.3.0"
1985         parse_version(logfile.data.metadata["package_version"]), Version
1988     assert logfile.data.charge == 1
1989     assert logfile.data.mult == 2
1990     assert len(logfile.data.moenergies) == 2
1991     assert len(logfile.data.atomcoords[0]) == 5
1992     assert len(logfile.data.atomnos) == 5
1994     assert len(logfile.data.scfenergies) == 1
1996     assert abs(logfile.data.scfenergies[0] - scfenergy) < 1.0e-10
1998     assert logfile.data.nbasis == logfile.data.nmo == 40
1999     assert len(logfile.data.moenergies[0]) == 40
2000     assert len(logfile.data.moenergies[1]) == 40
2001     assert type(logfile.data.moenergies) == type([])
2002     assert type(logfile.data.moenergies[0]) == type(numpy.array([]))
2003     assert type(logfile.data.moenergies[1]) == type(numpy.array([]))
2006 def testQChem_QChem4_2_CH3___Na__RS_noprint_out(logfile):  argument
2016     assert logfile.data.metadata["package_version"] == "4.3.0"
2018     assert logfile.data.charge == 1
2019     assert logfile.data.mult == 2
2020     assert len(logfile.data.moenergies) == 2
2021     assert len(logfile.data.atomcoords[0]) == 5
2022     assert len(logfile.data.atomnos) == 5
2024     assert len(logfile.data.scfenergies) == 1
2026     assert abs(logfile.data.scfenergies[0] - scfenergy) < 1.0e-10
2028     assert logfile.data.nbasis == logfile.data.nmo == 40
2029     assert len(logfile.data.moenergies[0]) == 40
2030     assert len(logfile.data.moenergies[1]) == 40
2031     assert type(logfile.data.moenergies) == type([])
2032     assert type(logfile.data.moenergies[0]) == type(numpy.array([]))
2033     assert type(logfile.data.moenergies[1]) == type(numpy.array([]))
2036 def testQChem_QChem4_2_CH4___Na__noprint_out(logfile):  argument
2044     assert logfile.data.metadata["package_version"] == "4.3.0"
2046     assert logfile.data.charge == 1
2047     assert logfile.data.mult == 1
2048     assert len(logfile.data.moenergies) == 1
2049     assert len(logfile.data.atomcoords[0]) == 6
2050     assert len(logfile.data.atomnos) == 6
2052     assert len(logfile.data.scfenergies) == 1
2054     assert abs(logfile.data.scfenergies[0] - scfenergy) < 1.0e-10
2056     assert logfile.data.nbasis == logfile.data.nmo == 42
2057     assert len(logfile.data.moenergies[0]) == 42
2058     assert type(logfile.data.moenergies) == type([])
2059     assert type(logfile.data.moenergies[0]) == type(numpy.array([]))
2062 def testQChem_QChem4_2_CO2_out(logfile):  argument
2067     assert logfile.data.metadata["package_version"] == "4.2.2"
2072     assert logfile.data.nbasis == nbasis
2073     assert logfile.data.nmo == nmo
2074     assert len(logfile.data.mocoeffs) == 1
2075     assert logfile.data.mocoeffs[0].shape == (nmo, nbasis)
2076     assert logfile.data.mocoeffs[0][0, 0] == -0.0001434
2077     assert logfile.data.mocoeffs[0][nalpha + 5 - 1, nbasis - 1] == -0.0000661
2078     assert len(logfile.data.moenergies) == 1
2079     assert len(logfile.data.moenergies[0]) == nmo
2082 def testQChem_QChem4_2_CO2_cation_UHF_out(logfile):  argument
2086     assert logfile.data.metadata["package_version"] == "4.2.2"
2092     assert logfile.data.nbasis == nbasis
2093     assert logfile.data.nmo == nmo
2094     assert len(logfile.data.mocoeffs) == 2
2095     assert logfile.data.mocoeffs[0].shape == (nmo, nbasis)
2096     assert logfile.data.mocoeffs[1].shape == (nmo, nbasis)
2097     assert logfile.data.mocoeffs[0][0, 0] == -0.0001549
2098     assert logfile.data.mocoeffs[0][nalpha + 5 - 1, nbasis - 1] == -0.0000985
2099     assert logfile.data.mocoeffs[1][0, 0] == -0.0001612
2100     assert logfile.data.mocoeffs[1][nbeta + 5 - 1, nbasis - 1] == -0.0027710
2101     assert len(logfile.data.moenergies) == 2
2102     assert len(logfile.data.moenergies[0]) == nmo
2103     assert len(logfile.data.moenergies[1]) == nmo
2106 def testQChem_QChem4_2_CO2_cation_ROHF_bigprint_allvirt_out(logfile):  argument
2110     assert logfile.data.metadata["package_version"] == "4.2.2"
2116     assert logfile.data.nbasis == nbasis
2117     assert logfile.data.nmo == nmo
2118     assert len(logfile.data.mocoeffs) == 2
2119     assert logfile.data.mocoeffs[0].shape == (nmo, nbasis)
2120     assert logfile.data.mocoeffs[1].shape == (nmo, nbasis)
2121     assert logfile.data.mocoeffs[0][0, 0] == -0.0001543
2122     assert logfile.data.mocoeffs[0][nalpha + 5 - 3, nbasis - 1] == -0.0132848
2123     assert logfile.data.mocoeffs[1][2, 0] == 0.9927881
2124     assert logfile.data.mocoeffs[1][nbeta + 5 - 1, nbasis - 1] == 0.0018019
2125     assert len(logfile.data.moenergies) == 2
2126     assert len(logfile.data.moenergies[0]) == nmo
2127     assert len(logfile.data.moenergies[1]) == nmo
2130 def testQChem_QChem4_2_CO2_linear_dependence_printall_out(logfile):  argument
2133     assert logfile.data.metadata["package_version"] == "4.2.2"
2137     assert logfile.data.nbasis == nbasis
2138     assert logfile.data.nmo == nmo
2139     assert len(logfile.data.mocoeffs) == 1
2140     assert logfile.data.mocoeffs[0].shape == (nmo, nbasis)
2141     assert logfile.data.mocoeffs[0].T[59, 15] == -0.28758
2142     assert logfile.data.mocoeffs[0].T[59, 16] == -0.00000
2145 def testQChem_QChem4_2_CO2_linear_dependence_printall_final_out(logfile):  argument
2152     assert logfile.data.metadata["package_version"] == "4.2.2"
2156     assert logfile.data.nbasis == nbasis
2157     assert logfile.data.nmo == nmo
2158     assert len(logfile.data.mocoeffs) == 1
2159     assert logfile.data.mocoeffs[0].shape == (nmo, nbasis)
2160     assert logfile.data.mocoeffs[0].T[59, 15] == -0.2875844
2164     assert numpy.isnan(logfile.data.mocoeffs[0].T[59, 16])
2167 def testQChem_QChem4_2_CO2_linear_dependence_printdefault_out(logfile):  argument
2172     assert logfile.data.metadata["package_version"] == "4.2.2"
2176     assert logfile.data.nbasis == nbasis
2177     assert logfile.data.nmo == nmo
2178     assert len(logfile.data.mocoeffs) == 1
2179     assert logfile.data.mocoeffs[0].shape == (nmo, nbasis)
2180     assert logfile.data.mocoeffs[0].T[59, 15] == -0.28758
2181     assert numpy.isnan(logfile.data.mocoeffs[0].T[59, 16])
2184 def testQChem_QChem4_2_dvb_gopt_unconverged_out(logfile):  argument
2186     assert logfile.data.metadata["package_version"] == "4.2.0"
2187     assert hasattr(logfile.data, 'optdone') and not logfile.data.optdone
2190 def testQChem_QChem4_2_dvb_sp_multipole_10_out(logfile):  argument
2196     assert logfile.data.metadata["package_version"] == "4.2.0"
2197     assert hasattr(logfile.data, 'moments') and len(logfile.data.moments) == 11
2199     assert logfile.data.moments[1][0] < tol
2200     assert abs(logfile.data.moments[2][0] - -50.9647) < tol
2201     assert abs(logfile.data.moments[3][0] - 0.0007) < tol
2202     assert abs(logfile.data.moments[4][0] - -1811.1540) < tol
2203     assert abs(logfile.data.moments[5][0] - 0.0159) < tol
2204     assert abs(logfile.data.moments[6][0] - -57575.0744) < tol
2205     assert abs(logfile.data.moments[7][0] - 0.3915) < tol
2206     assert numpy.isnan(logfile.data.moments[8][0])
2207     assert abs(logfile.data.moments[9][0] - 10.1638) < tol
2208     assert numpy.isnan(logfile.data.moments[10][0])
2211 def testQChem_QChem4_2_MoOCl4_sp_noprint_builtin_mixed_all_Cl_out(logfile):  argument
2215     assert logfile.data.metadata["package_version"] == "4.2.0"
2216     assert logfile.data.charge == -2
2217     assert logfile.data.mult == 1
2218     assert hasattr(logfile.data, 'coreelectrons')
2220     assert numpy.all(coreelectrons == logfile.data.coreelectrons)
2223 def testQChem_QChem4_2_MoOCl4_sp_noprint_builtin_mixed_both_out(logfile):  argument
2229     assert logfile.data.metadata["package_version"] == "4.2.0"
2230     assert logfile.data.charge == -2
2231     assert logfile.data.mult == 1
2232     assert not hasattr(logfile.data, 'coreelectrons')
2235 def testQChem_QChem4_2_MoOCl4_sp_noprint_builtin_mixed_single_Mo_out(logfile):  argument
2237     assert logfile.data.metadata["package_version"] == "4.2.0"
2238     assert logfile.data.charge == -2
2239     assert logfile.data.mult == 1
2240     assert hasattr(logfile.data, 'coreelectrons')
2242     assert numpy.all(coreelectrons == logfile.data.coreelectrons)
2245 def testQChem_QChem4_2_MoOCl4_sp_noprint_builtin_out(logfile):  argument
2251     assert logfile.data.metadata["package_version"] == "4.2.0"
2252     assert logfile.data.charge == -2
2253     assert logfile.data.mult == 1
2254     assert not hasattr(logfile.data, 'coreelectrons')
2257 def testQChem_QChem4_2_MoOCl4_sp_noprint_user_Mo_builtin_all_Cl_out(logfile):  argument
2261     assert logfile.data.metadata["package_version"] == "4.2.0"
2262     assert logfile.data.charge == -2
2263     assert logfile.data.mult == 1
2264     assert hasattr(logfile.data, 'coreelectrons')
2266     assert numpy.all(coreelectrons == logfile.data.coreelectrons)
2269 def testQChem_QChem4_2_MoOCl4_sp_print_builtin_mixed_single_Mo_single_Cl_out(logfile):  argument
2276     assert logfile.data.metadata["package_version"] == "4.2.0"
2277     assert logfile.data.charge == -2
2278     assert logfile.data.mult == 1
2279     assert hasattr(logfile.data, 'coreelectrons')
2281     assert numpy.all(coreelectrons == logfile.data.coreelectrons)
2284 def testQChem_QChem4_2_print_frgm_false_opt_out(logfile):  argument
2290     assert logfile.data.metadata["package_version"] == "4.3.0"
2292     assert logfile.data.charge == -1
2293     assert logfile.data.mult == 1
2295     assert len(logfile.data.scfenergies) == 11
2296     assert len(logfile.data.grads) == 11
2299 def testQChem_QChem4_2_print_frgm_true_opt_out(logfile):  argument
2305     assert logfile.data.metadata["package_version"] == "4.3.0"
2307     assert logfile.data.charge == -1
2308     assert logfile.data.mult == 1
2310     assert len(logfile.data.scfenergies) == 11
2311     assert len(logfile.data.grads) == 11
2314 def testQChem_QChem4_2_print_frgm_false_sp_out(logfile):  argument
2320     assert logfile.data.metadata["package_version"] == "4.3.0"
2322     assert logfile.data.charge == -1
2323     assert logfile.data.mult == 1
2325     assert len(logfile.data.scfenergies) == 1
2328 def testQChem_QChem4_2_print_frgm_true_sp_out(logfile):  argument
2334     assert logfile.data.metadata["package_version"] == "4.3.0"
2336     assert logfile.data.charge == -1
2337     assert logfile.data.mult == 1
2339     assert len(logfile.data.scfenergies) == 1
2342 def testQChem_QChem4_2_print_frgm_true_sp_ccsdt_out(logfile):  argument
2348     assert logfile.data.metadata["package_version"] == "4.3.0"
2350     assert len(logfile.data.mpenergies[0]) == 1
2351     assert len(logfile.data.ccenergies) == 1
2354 def testQChem_QChem4_2_qchem_tddft_rpa_out(logfile):  argument
2366     assert logfile.data.metadata["package_version"] == "4.2.0"
2368     assert len(logfile.data.etsecs) == 10
2369     assert len(logfile.data.etsecs[0]) == 13
2382     assert logfile.data.etsecs[0][0] == [(11, 0), (47, 0), 0.0162]
2383     assert logfile.data.etsecs[0][1] == [(27, 0), (39, 0), 0.1039]
2384     assert logfile.data.etsecs[0][2] == [(39, 0), (27, 0), 0.0605]
2387 def testQChem_QChem4_2_read_molecule_out(logfile):  argument
2391     assert logfile.data.metadata["package_version"] == "4.3.0"
2394     assert logfile.data.charge == 1
2395     assert logfile.data.mult == 2
2396     assert len(logfile.data.moenergies) == 2
2400     assert len(logfile.data.scfenergies) == 2
2403 def testQChem_QChem4_2_stopiter_qchem_out(logfile):  argument
2405     assert logfile.data.metadata["legacy_package_version"] == "4.0.0.1"
2406     assert logfile.data.metadata["package_version"] == "4.0.0.1"
2408         parse_version(logfile.data.metadata["package_version"]), Version
2410     assert len(logfile.data.scfvalues[0]) == 7
2413 def testQChem_QChem4_3_R_propylene_oxide_force_ccsd_out(logfile):  argument
2417     assert logfile.data.metadata["package_version"] == "4.3.0"
2418     assert hasattr(logfile.data, 'grads')
2419     assert logfile.data.grads.shape == (1, logfile.data.natom, 3)
2422     assert logfile.data.grads[idx] == 0.00584973
2425 def testQChem_QChem4_3_R_propylene_oxide_force_hf_numerical_energies_out(logfile):  argument
2429     assert logfile.data.metadata["package_version"] == "4.3.0"
2431     assert not hasattr(logfile.data, "grads")
2434 def testQChem_QChem4_3_R_propylene_oxide_force_mp2_out(logfile):  argument
2438     assert logfile.data.metadata["package_version"] == "4.3.0"
2439     assert hasattr(logfile.data, 'grads')
2440     assert logfile.data.grads.shape == (1, logfile.data.natom, 3)
2443     assert logfile.data.grads[idx] == 0.00436177
2446 def testQChem_QChem4_3_R_propylene_oxide_force_rimp2_out(logfile):  argument
2450     assert logfile.data.metadata["package_version"] == "4.3.0"
2451     assert hasattr(logfile.data, 'grads')
2452     assert logfile.data.grads.shape == (1, logfile.data.natom, 3)
2455     assert logfile.data.grads[idx] == 0.00436172
2458 def testQChem_QChem4_3_R_propylene_oxide_freq_ccsd_out(logfile):  argument
2461     assert logfile.data.metadata["package_version"] == "4.3.0"
2465     assert hasattr(logfile.data, 'grads')
2466     ngrads = 1 + 6*logfile.data.natom
2467     assert logfile.data.grads.shape == (ngrads, logfile.data.natom, 3)
2470     assert logfile.data.grads[idx] == 0.00584973
2472     assert hasattr(logfile.data, 'hessian')
2473     assert logfile.data.hessian.shape == (3*logfile.data.natom, 3*logfile.data.natom)
2476     assert logfile.data.hessian[idx] == 0.3561243
2479 def testQChem_QChem4_3_R_propylene_oxide_freq_hf_numerical_gradients_out(logfile):  argument
2482     assert logfile.data.metadata["package_version"] == "4.3.0"
2484     assert not hasattr(logfile.data, "freq")
2487 def testQChem_QChem4_3_R_propylene_oxide_freq_mp2_out(logfile):  argument
2490     assert logfile.data.metadata["package_version"] == "4.3.0"
2494     assert hasattr(logfile.data, 'grads')
2495     ngrads = 1 + 6*logfile.data.natom
2496     assert logfile.data.grads.shape == (ngrads, logfile.data.natom, 3)
2499     assert logfile.data.grads[idx] == 0.00436177
2501     assert hasattr(logfile.data, 'hessian')
2502     assert logfile.data.hessian.shape == (3*logfile.data.natom, 3*logfile.data.natom)
2505     assert logfile.data.hessian[idx] == 0.3520255
2508 def testQChem_QChem4_3_R_propylene_oxide_freq_rimp2_out(logfile):  argument
2511     assert logfile.data.metadata["package_version"] == "4.3.0"
2515     assert hasattr(logfile.data, 'grads')
2516     ngrads = 1 + 6*logfile.data.natom
2517     assert logfile.data.grads.shape == (ngrads, logfile.data.natom, 3)
2521     assert logfile.data.grads[idx] == 0.00436167
2523     assert hasattr(logfile.data, 'hessian')
2524     assert logfile.data.hessian.shape == (3*logfile.data.natom, 3*logfile.data.natom)
2527     assert logfile.data.hessian[idx] == 0.3520538
2530 def testQChem_QChem4_4_full_2_out(logfile):  argument
2534     assert logfile.data.metadata["legacy_package_version"] == "4.4.2"
2535     assert logfile.data.metadata["package_version"] == "4.4.2"
2537         parse_version(logfile.data.metadata["package_version"]), Version
2539     assert hasattr(logfile.data, 'polarizabilities')
2542 def testQChem_QChem4_4_srtlg_out(logfile):  argument
2546     assert logfile.data.metadata["legacy_package_version"] == "4.4.0"
2547     assert logfile.data.metadata["package_version"] == "4.4.0"
2549         parse_version(logfile.data.metadata["package_version"]), Version
2553     assert len(logfile.data.mocoeffs) == 2
2554     assert logfile.data.mocoeffs[0].shape == (nmo, nbasis)
2555     assert logfile.data.mocoeffs[1].shape == (nmo, nbasis)
2561     res = logfile.data.mocoeffs[1][indices_mo, index_ao]
2565 def testQChem_QChem4_4_Trp_polar_ideriv0_out(logfile):  argument
2570     assert logfile.data.metadata["package_version"] == "4.4.2"
2571     assert hasattr(logfile.data, 'polarizabilities')
2574 def testQChem_QChem4_4_top_out(logfile):  argument
2576     assert logfile.data.metadata["package_version"] == "4.4.2"
2579     assert logfile.data.nbasis == nbasis
2580     assert logfile.data.nmo == nmo
2581     assert len(logfile.data.mocoeffs) == 1
2582     assert logfile.data.mocoeffs[0].shape == (nmo, nbasis)
2583     assert logfile.data.mocoeffs[0].T[6, 5] == 0.8115082
2586 def testQChem_QChem5_0_438_out(logfile):  argument
2590     assert logfile.data.metadata["legacy_package_version"] == "5.0.0"
2591     assert logfile.data.metadata["package_version"] == "5.0.0"
2593         parse_version(logfile.data.metadata["package_version"]), Version
2595     assert logfile.data.charge == 0
2596     assert logfile.data.coreelectrons[0] == 60
2599 def testQChem_QChem5_0_argon_out(logfile):  argument
2603     assert logfile.data.metadata["legacy_package_version"] == "5.0.1"
2604     assert logfile.data.metadata["package_version"] == "5.0.1"
2606         parse_version(logfile.data.metadata["package_version"]), Version
2609     assert len(logfile.data.etenergies) == nroots
2612     assert logfile.data.scfenergies[0] == convertor(state_0_energy, 'hartree', 'eV')
2613 …assert abs(logfile.data.etenergies[0] - convertor(state_1_energy - state_0_energy, 'hartree', 'wav…
2615 def testQChem_QChem5_0_Si_out(logfile):  argument
2619     assert logfile.data.metadata["legacy_package_version"] == "5.0.2"
2620     assert logfile.data.metadata["package_version"] == "5.0.2"
2622         parse_version(logfile.data.metadata["package_version"]), Version
2624     assert logfile.data.mocoeffs[0][0,0] == 1.00042
2626 def testQChem_QChem5_1_old_final_print_1_out(logfile):  argument
2628     assert logfile.data.metadata["legacy_package_version"] == "5.1.0"
2629     assert logfile.data.metadata["package_version"] == "5.1.0dev+branches_libresponse-27553"
2631         parse_version(logfile.data.metadata["package_version"]), Version
2635 def testQChem_QChem5_2_HSO2F_TS_out(logfile):  argument
2641     assert logfile.data.vibfreqs[0] == -1388.93
2644 def testQChem_QChem5_3_ccman2_soc_cisd_out(logfile):  argument
2647     assert logfile.data.atomcoords[0, 0, 2] == -0.24685 * convfac
2648     assert logfile.data.atomcoords[0, 1, 2] == 1.72795 * convfac
2654 def testTurbomole_Turbomole7_2_dvb_gopt_b3_lyp_Gaussian__(logfile):  argument
2655     assert logfile.data.metadata["legacy_package_version"] == "7.2"
2656     assert logfile.data.metadata["package_version"] == "7.2.r21471"
2658         parse_version(logfile.data.metadata["package_version"]), Version
2660     assert logfile.data.natom == 20
3356     def old_unit_test(logfile):  argument
3357         test_class.logfile = logfile
3358         test_class.data = logfile.data
3478                         logfile = ccopen(job_filenames[0], datatype=datatype, loglevel=loglevel)
3480                         logfile = ccopen(job_filenames, datatype=datatype, loglevel=loglevel)
3487                     if type(logfile) == parser_class:
3489                             logfile.data = logfile.parse()
3500                                     res = eval(funcname)(logfile)