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Reached 100% coverage for unit tests. When using no cover, usually a small explanation of why it is disabled for coverage is provided. For testing the testing framework (in particular, the run_itest function), nothing is tested on dryrun or generation capabilities.
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$title | ||
dscf | ||
$symmetry c1 | ||
$user-defined bonds file=coord | ||
$coord file=coord | ||
$optimize | ||
internal off | ||
redundant off | ||
cartesian on | ||
global off | ||
basis off | ||
$atoms | ||
o 1 \ | ||
basis =o def-SV(P) | ||
h 2-3 \ | ||
basis =h def-SV(P) | ||
$basis file=basis | ||
$scfmo file=mos | ||
$closed shells | ||
a 1-5 ( 2 ) | ||
$scfiterlimit 200 | ||
$thize 0.10000000E-04 | ||
$thime 5 | ||
$scfdamp start=0.300 step=0.050 min=0.100 | ||
$scfdump | ||
$scfintunit | ||
unit=30 size=0 file=twoint | ||
$scfdiis | ||
$maxcor 500 MiB per_core | ||
$scforbitalshift automatic=.1 | ||
$drvopt | ||
cartesian on | ||
basis off | ||
global off | ||
hessian on | ||
dipole on | ||
nuclear polarizability | ||
$interconversion off | ||
qconv=1.d-7 | ||
maxiter=25 | ||
$coordinateupdate | ||
dqmax=0.3 | ||
interpolate on | ||
statistics 5 | ||
$forceupdate | ||
ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3 | ||
threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 | ||
$forceinit on | ||
diag=default | ||
$energy file=energy | ||
$grad file=gradient | ||
$forceapprox file=forceapprox | ||
$dft | ||
functional b-p | ||
gridsize m3 | ||
$scfconv 7 | ||
$rundimensions | ||
natoms=3 | ||
nbf(CAO)=19 | ||
nbf(AO)=18 | ||
$last step define | ||
$end |
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tests/test_data/integration/control/testing_ridft_egrad_statpt_h2o_ex_irrep
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$title | ||
ridft_escf | ||
$symmetry c2v | ||
$redundant file=coord | ||
$user-defined bonds file=coord | ||
$coord file=coord | ||
$intdef file=coord | ||
$optimize | ||
internal on | ||
redundant on | ||
cartesian off | ||
global off | ||
basis off | ||
$atoms | ||
o 1 \ | ||
basis =o def-SV(P) \ | ||
jbas =o def-SV(P) | ||
h 2-3 \ | ||
basis =h def-SV(P) \ | ||
jbas =h def-SV(P) | ||
$basis file=basis | ||
$scfmo file=mos | ||
$closed shells | ||
a1 1-3 ( 2 ) | ||
b1 1 ( 2 ) | ||
b2 1 ( 2 ) | ||
$scfiterlimit 200 | ||
$thize 0.10000000E-04 | ||
$thime 5 | ||
$scfdamp start=0.300 step=0.050 min=0.100 | ||
$scfdump | ||
$scfintunit | ||
unit=30 size=0 file=twoint | ||
$scfdiis | ||
$scforbitalshift automatic=.1 | ||
$drvopt | ||
cartesian on | ||
basis off | ||
global off | ||
hessian on | ||
dipole on | ||
nuclear polarizability | ||
$interconversion off | ||
qconv=1.d-7 | ||
maxiter=25 | ||
$coordinateupdate | ||
dqmax=0.3 | ||
interpolate on | ||
statistics 5 | ||
$forceupdate | ||
ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3 | ||
threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 | ||
$forceinit on | ||
diag=default | ||
$energy file=energy | ||
$grad file=gradient | ||
$forceapprox file=forceapprox | ||
$scfinstab rpas | ||
$soes | ||
a1 1 | ||
$denconv 1d-7 | ||
$dft | ||
functional b-p | ||
gridsize m3 | ||
$scfconv 7 | ||
$ricore 500 | ||
$rij | ||
$jbas file=auxbasis | ||
$rundimensions | ||
natoms=3 | ||
nbf(CAO)=19 | ||
nbf(AO)=18 | ||
$last step define | ||
$end |
76 changes: 76 additions & 0 deletions
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tests/test_data/integration/control/testing_ridft_escf_h2o_std
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$title | ||
ridft_escf | ||
$symmetry c2v | ||
$user-defined bonds file=coord | ||
$coord file=coord | ||
$intdef file=coord | ||
$optimize | ||
internal on | ||
redundant off | ||
cartesian off | ||
global off | ||
basis off | ||
$atoms | ||
o 1 \ | ||
basis =o def-SV(P) \ | ||
jbas =o def-SV(P) | ||
h 2-3 \ | ||
basis =h def-SV(P) \ | ||
jbas =h def-SV(P) | ||
$basis file=basis | ||
$scfmo file=mos | ||
$closed shells | ||
a1 1-3 ( 2 ) | ||
b1 1 ( 2 ) | ||
b2 1 ( 2 ) | ||
$scfiterlimit 200 | ||
$thize 0.10000000E-04 | ||
$thime 5 | ||
$scfdamp start=0.300 step=0.050 min=0.100 | ||
$scfdump | ||
$scfintunit | ||
unit=30 size=0 file=twoint | ||
$scfdiis | ||
$scforbitalshift automatic=.1 | ||
$drvopt | ||
cartesian on | ||
basis off | ||
global off | ||
hessian on | ||
dipole on | ||
nuclear polarizability | ||
$interconversion off | ||
qconv=1.d-7 | ||
maxiter=25 | ||
$coordinateupdate | ||
dqmax=0.3 | ||
interpolate on | ||
statistics 5 | ||
$forceupdate | ||
ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3 | ||
threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 | ||
$forceinit on | ||
diag=default | ||
$energy file=energy | ||
$grad file=gradient | ||
$forceapprox file=forceapprox | ||
$scfinstab rpas | ||
$soes | ||
a1 12 | ||
a2 9 | ||
b1 12 | ||
b2 12 | ||
$denconv 1d-7 | ||
$dft | ||
functional b-p | ||
gridsize m3 | ||
$scfconv 7 | ||
$ricore 500 | ||
$rij | ||
$jbas file=auxbasis | ||
$rundimensions | ||
natoms=3 | ||
nbf(CAO)=19 | ||
nbf(AO)=18 | ||
$last step define | ||
$end |
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tests/test_data/integration/energy/testing_dscf_h2o_std_dscf.json
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{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.3427621525]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98646113665]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32922328915]}, "mp2": null} |
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tests/test_data/integration/energy/testing_ridft_egrad_statpt_h2o_ex_irrep_egrad.json
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{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.5.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34300618267]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.9869558]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.329962]}, "mp2": null} |
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tests/test_data/integration/energy/testing_ridft_egrad_statpt_h2o_ex_irrep_ridft.json
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{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.5.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34300618267]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98695583759]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32996202025]}, "mp2": null} |
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tests/test_data/integration/energy/testing_ridft_egrad_statpt_h2o_ex_irrep_statpt.json
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{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.5.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34300618267]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.9869558]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.329962]}, "mp2": null} |
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tests/test_data/integration/energy/testing_ridft_escf_h2o_std_escf.json
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{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34300618267]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98695583759]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32996202025]}, "mp2": null} |
1 change: 1 addition & 0 deletions
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tests/test_data/integration/energy/testing_ridft_escf_h2o_std_ridft.json
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{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34300618267]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98695583759]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32996202025]}, "mp2": null} |
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tests/test_data/integration/gradient/testing_ridft_egrad_statpt_h2o_ex_irrep_egrad.json
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{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.5.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, 0.0, 0.023859200081468], [-0.11070393517652, 0.0, -0.011921608506109], [0.11070393517652, 0.0, -0.011921608506109]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.9867015467]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.3839598313210911], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151281524303, 0.0, 0.1919799156605482], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151281524303, 0.0, 0.1919799156605482], "properties": {}, "label": "H"}], "properties": {}}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} |
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tests/test_data/integration/gradient/testing_ridft_egrad_statpt_h2o_ex_irrep_statpt.json
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{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.5.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, 0.0, 0.023859200081468], [-0.11070393517652, 0.0, -0.011921608506109], [0.11070393517652, 0.0, -0.011921608506109]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.9867015467]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.3839598313210911], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151281524303, 0.0, 0.1919799156605482], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151281524303, 0.0, 0.1919799156605482], "properties": {}, "label": "H"}], "properties": {}}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} |
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tests/test_data/integration/logs_json/testing_dscf_h2o_std_dscf.json
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{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-76.1438086669, -76.317603169263, -76.33740429508, -76.342251381088, -76.34247669495, -76.342484142411, -76.342484303361, -76.342762152502], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -76.3427621525, "kinetic_energy": 75.98646113665, "potential_energy": -152.32922328915, "virial_theorem": 1.99533287759, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, 0.0, 0.833584], "dipole_norm": 0.8336, "quadrupole_tensor": [[-3.238827, -0.0, -0.0], [-0.0, -5.264554, 0.0], [-0.0, 0.0, -4.333449]], "quadrupole_trace": -12.836829, "quadrupole_anisotropy": 1.756235}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [0.0, 0.0, -0.0], "center_of_charge": [0.0, 0.0, 0.09588384], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840784752262], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:40.954000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:41.028000"}, "cpu_time": 0.08, "wall_time": 0.08}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} |
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tests/test_data/integration/logs_json/testing_ridft_egrad_statpt_h2o_ex_irrep_egrad.json
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