Commit 96eec558 authored Jun 26, 2026 by Andrei Sobolev

Retrofit pyfhiaims output parser

parent cb84ecf0

client/src/tests/FHIaims/mainOutputFile/aims.out_MDlight_molec.test_output.json

+1 −1

Original line number	Diff line number	Diff line
		[{"finalScfEnergies":{"totalEnergy":-2065.47825097742,"totalEnergyCorrected":-2065.47825097742,"electronicFreeEnergy":-2065.47825097742},"forces":[],"structure":{"atoms":[{"position":[0,0,0],"species":"O","initMoment":0,"constraint":false,"charge":0},{"position":[0,0,0.956914],"species":"H","initMoment":0,"constraint":false,"charge":0},{"position":[0.926363,0,-0.239868],"species":"H","initMoment":0,"constraint":false,"charge":0}],"fileSource":"","structureInfo":{},"extraData":{}},"iterations":[{"convergenceAccuracy":{"chargeDensity":"0.32E+00","eigenvalues":"0.66E+01","totalEnergy":"0.52E+00"}},{"convergenceAccuracy":{"chargeDensity":"0.28E+00","eigenvalues":"0.38E+02","totalEnergy":"0.16E+01"}},{"convergenceAccuracy":{"chargeDensity":"0.12E+00","eigenvalues":"-0.20E+02","totalEnergy":"-0.50E+00"}},{"convergenceAccuracy":{"chargeDensity":"0.18E+00","eigenvalues":"0.22E+02","totalEnergy":"0.62E+00"}},{"convergenceAccuracy":{"chargeDensity":"0.35E-01","eigenvalues":"0.12E+00","totalEnergy":"0.11E-02"}},{"convergenceAccuracy":{"chargeDensity":"0.34E-01","eigenvalues":"0.41E+01","totalEnergy":"0.23E-01"}},{"convergenceAccuracy":{"chargeDensity":"0.10E-01","eigenvalues":"0.17E+01","totalEnergy":"0.22E-02"}},{"convergenceAccuracy":{"chargeDensity":"0.13E-03","eigenvalues":"0.75E-01","totalEnergy":"-0.61E-05"}},{"convergenceAccuracy":{"chargeDensity":"0.35E-03","eigenvalues":"-0.63E-01","totalEnergy":"0.24E-05"}},{"convergenceAccuracy":{"chargeDensity":"0.23E-04","eigenvalues":"-0.73E-02","totalEnergy":"-0.88E-07"}},{"convergenceAccuracy":{"chargeDensity":"0.23E-04","eigenvalues":"0.42E-02","totalEnergy":"0.33E-07"}},{"convergenceAccuracy":{"chargeDensity":"0.11E-05","eigenvalues":"-0.18E-03","totalEnergy":"0.72E-08"}},{"convergenceAccuracy":{"chargeDensity":"0.23E-06","eigenvalues":"-0.30E-04","totalEnergy":"0.79E-09"},"scfEnergies":{"sumEigenvalues":-1122.64126569,"XCenergyCorrection":-237.78558333,"XCpotentialCorrection":313.19935978,"freeAtomElStat":-965.79672554,"hartreeEnergyCorrection":-52.45403621,"entropyCorrection":0,"totalEnergy":-2065.47825098,"totalEnergyCorrected":-2065.47825098},"electronInfo":{"highestOccState":{"value":-7.24090649,"info":"Highest occupied state (eV)","occNumber":2},"lowestUnOccState":{"value":0.09763652,"info":"Lowest unoccupied state (eV)","occNumber":0},"gap":{"value":7.33854301,"info":"Estimated HOMO-LUMO gap (eV)"}}}],"isConverged":true}]
		No newline at end of file
		[{"structure":{"atoms":[{"position":[0,0,0],"species":"O","initMoment":0,"constraint":false,"charge":0},{"position":[0,0,0.956914],"species":"H","initMoment":0,"constraint":false,"charge":0},{"position":[0.926363,0,-0.239868],"species":"H","initMoment":0,"constraint":false,"charge":0}],"fileSource":"","structureInfo":{},"extraData":{}},"iterations":[{"convergenceAccuracy":{"chargeDensity":0.32,"eigenvalues":6.6,"totalEnergy":0.52}},{"convergenceAccuracy":{"chargeDensity":0.28,"eigenvalues":38,"totalEnergy":1.6}},{"convergenceAccuracy":{"chargeDensity":0.12,"eigenvalues":-20,"totalEnergy":-0.5}},{"convergenceAccuracy":{"chargeDensity":0.18,"eigenvalues":22,"totalEnergy":0.62}},{"convergenceAccuracy":{"chargeDensity":0.035,"eigenvalues":0.12,"totalEnergy":0.0011}},{"convergenceAccuracy":{"chargeDensity":0.034,"eigenvalues":4.1,"totalEnergy":0.023}},{"convergenceAccuracy":{"chargeDensity":0.01,"eigenvalues":1.7,"totalEnergy":0.0022}},{"convergenceAccuracy":{"chargeDensity":0.00013,"eigenvalues":0.075,"totalEnergy":-0.0000061}},{"convergenceAccuracy":{"chargeDensity":0.00035,"eigenvalues":-0.063,"totalEnergy":0.0000024}},{"convergenceAccuracy":{"chargeDensity":0.000023,"eigenvalues":-0.0073,"totalEnergy":-8.8e-8}},{"convergenceAccuracy":{"chargeDensity":0.000023,"eigenvalues":0.0042,"totalEnergy":3.3e-8}},{"convergenceAccuracy":{"chargeDensity":0.0000011,"eigenvalues":-0.00018,"totalEnergy":7.2e-9}},{"convergenceAccuracy":{"chargeDensity":2.3e-7,"eigenvalues":-0.00003,"totalEnergy":7.9e-10},"electronInfo":{"highestOccState":{"value":-7.24090649,"info":"Highest occupied state (eV)","occNumber":2},"lowestUnOccState":{"value":0.09763652,"info":"Lowest unoccupied state (eV)","occNumber":0},"gap":{"value":7.33854301,"info":"Estimated HOMO-LUMO gap (eV)"}},"scfEnergies":{"sumEigenvalues":-1122.64126569,"XCenergyCorrection":-237.78558333,"XCpotentialCorrection":313.19935978,"freeAtomElStat":-965.79672554,"hartreeEnergyCorrection":-52.45403621,"entropyCorrection":0,"totalEnergy":-2065.47825097742,"totalEnergyCorrected":-2065.47825098}}],"isConverged":true,"finalScfEnergies":{"totalEnergy":-2065.47825097742,"totalEnergyCorrected":-2065.47825097742,"electronicFreeEnergy":-2065.47825097742},"forces":[]}]
		No newline at end of file

client/src/tests/FHIaims/mainOutputFile/aims.out_MDlight_relax_molec.test_output.json

+1 −1

File changed.

Preview size limit exceeded, changes collapsed.

client/src/tests/FHIaims/mainOutputFile/aims.out_MDlight_relax_period.test_output.json

+1 −1

File changed.

Preview size limit exceeded, changes collapsed.

client/src/tests/FHIaims/mainOutputFile/aims.out_MDlight_relax_stress_period.test_output.json

+1 −1

File changed.

Preview size limit exceeded, changes collapsed.

client/src/tests/FHIaims/mainOutputFile/aims.out_MDlight_spin_molec.test_output.json

+1 −1

Original line number	Diff line number	Diff line
		[{"finalScfEnergies":{"totalEnergy":-2065.4782509792,"totalEnergyCorrected":-2065.4782509792,"electronicFreeEnergy":-2065.4782509792},"forces":[],"structure":{"atoms":[{"position":[0,0,0],"species":"O","initMoment":0,"constraint":false,"charge":0},{"position":[0,0,0.956914],"species":"H","initMoment":0,"constraint":false,"charge":0},{"position":[0.926363,0,-0.239868],"species":"H","initMoment":0,"constraint":false,"charge":0}],"fileSource":"","structureInfo":{},"extraData":{}},"iterations":[{"convergenceAccuracy":{"chargeDensityUp":"0.32E+00","chargeDensityDown":"0.24E+00","eigenvalues":"0.71E+01","totalEnergy":"0.52E+00"}},{"convergenceAccuracy":{"chargeDensityUp":"0.27E+00","chargeDensityDown":"0.23E+00","eigenvalues":"0.39E+02","totalEnergy":"0.14E+01"}},{"convergenceAccuracy":{"chargeDensityUp":"0.12E+00","chargeDensityDown":"0.15E+00","eigenvalues":"0.51E+01","totalEnergy":"-0.84E-02"}},{"convergenceAccuracy":{"chargeDensityUp":"0.63E-01","chargeDensityDown":"0.65E-01","eigenvalues":"0.92E-01","totalEnergy":"0.76E-02"}},{"convergenceAccuracy":{"chargeDensityUp":"0.88E-02","chargeDensityDown":"0.74E-02","eigenvalues":"0.32E+01","totalEnergy":"-0.28E-02"}},{"convergenceAccuracy":{"chargeDensityUp":"0.14E-01","chargeDensityDown":"0.87E-03","eigenvalues":"-0.18E+01","totalEnergy":"0.32E-02"}},{"convergenceAccuracy":{"chargeDensityUp":"0.10E-02","chargeDensityDown":"0.34E-03","eigenvalues":"-0.17E+00","totalEnergy":"0.38E-04"}},{"convergenceAccuracy":{"chargeDensityUp":"0.33E-03","chargeDensityDown":"0.54E-03","eigenvalues":"-0.21E-01","totalEnergy":"-0.19E-04"}},{"convergenceAccuracy":{"chargeDensityUp":"0.63E-03","chargeDensityDown":"0.84E-04","eigenvalues":"0.19E-01","totalEnergy":"0.85E-05"}},{"convergenceAccuracy":{"chargeDensityUp":"0.13E-03","chargeDensityDown":"0.45E-04","eigenvalues":"0.14E-01","totalEnergy":"0.15E-05"}},{"convergenceAccuracy":{"chargeDensityUp":"0.19E-04","chargeDensityDown":"0.15E-04","eigenvalues":"0.55E-03","totalEnergy":"0.31E-06"}},{"convergenceAccuracy":{"chargeDensityUp":"0.17E-05","chargeDensityDown":"0.10E-05","eigenvalues":"-0.77E-05","totalEnergy":"0.33E-07"}},{"convergenceAccuracy":{"chargeDensityUp":"0.65E-06","chargeDensityDown":"0.24E-06","eigenvalues":"0.18E-03","totalEnergy":"-0.11E-08"},"scfEnergies":{"sumEigenvalues":-1122.64117752,"XCenergyCorrection":-237.78559527,"XCpotentialCorrection":313.19937549,"freeAtomElStat":-965.79672554,"hartreeEnergyCorrection":-52.45412814,"entropyCorrection":0,"totalEnergy":-2065.47825098,"totalEnergyCorrected":-2065.47825098},"electronInfo":{"highestOccState":{"value":-7.24089812,"info":"Highest occupied state (eV)","occNumber":1},"lowestUnOccState":{"value":0.09764043,"info":"Lowest unoccupied state (eV)","occNumber":0},"gap":{"value":7.33853855,"info":"Estimated HOMO-LUMO gap (eV)"}}}],"isConverged":true}]
		No newline at end of file
		[{"structure":{"atoms":[{"position":[0,0,0],"species":"O","initMoment":0,"constraint":false,"charge":0},{"position":[0,0,0.956914],"species":"H","initMoment":0,"constraint":false,"charge":0},{"position":[0.926363,0,-0.239868],"species":"H","initMoment":0,"constraint":false,"charge":0}],"fileSource":"","structureInfo":{},"extraData":{}},"iterations":[{"convergenceAccuracy":{"chargeDensityUp":0.32,"chargeDensityDown":0.24,"eigenvalues":7.1,"totalEnergy":0.52}},{"convergenceAccuracy":{"chargeDensityUp":0.27,"chargeDensityDown":0.23,"eigenvalues":39,"totalEnergy":1.4}},{"convergenceAccuracy":{"chargeDensityUp":0.12,"chargeDensityDown":0.15,"eigenvalues":5.1,"totalEnergy":-0.0084}},{"convergenceAccuracy":{"chargeDensityUp":0.063,"chargeDensityDown":0.065,"eigenvalues":0.092,"totalEnergy":0.0076}},{"convergenceAccuracy":{"chargeDensityUp":0.0088,"chargeDensityDown":0.0074,"eigenvalues":3.2,"totalEnergy":-0.0028}},{"convergenceAccuracy":{"chargeDensityUp":0.014,"chargeDensityDown":0.00087,"eigenvalues":-1.8,"totalEnergy":0.0032}},{"convergenceAccuracy":{"chargeDensityUp":0.001,"chargeDensityDown":0.00034,"eigenvalues":-0.17,"totalEnergy":0.000038}},{"convergenceAccuracy":{"chargeDensityUp":0.00033,"chargeDensityDown":0.00054,"eigenvalues":-0.021,"totalEnergy":-0.000019}},{"convergenceAccuracy":{"chargeDensityUp":0.00063,"chargeDensityDown":0.000084,"eigenvalues":0.019,"totalEnergy":0.0000085}},{"convergenceAccuracy":{"chargeDensityUp":0.00013,"chargeDensityDown":0.000045,"eigenvalues":0.014,"totalEnergy":0.0000015}},{"convergenceAccuracy":{"chargeDensityUp":0.000019,"chargeDensityDown":0.000015,"eigenvalues":0.00055,"totalEnergy":3.1e-7}},{"convergenceAccuracy":{"chargeDensityUp":0.0000017,"chargeDensityDown":0.000001,"eigenvalues":-0.0000077,"totalEnergy":3.3e-8}},{"convergenceAccuracy":{"chargeDensityUp":6.5e-7,"chargeDensityDown":2.4e-7,"eigenvalues":0.00018,"totalEnergy":-1.1e-9},"electronInfo":{"highestOccState":{"value":-7.24089812,"info":"Highest occupied state (eV)","occNumber":1},"lowestUnOccState":{"value":0.09764043,"info":"Lowest unoccupied state (eV)","occNumber":0},"gap":{"value":7.33853855,"info":"Estimated HOMO-LUMO gap (eV)"}},"scfEnergies":{"sumEigenvalues":-1122.64117752,"XCenergyCorrection":-237.78559527,"XCpotentialCorrection":313.19937549,"freeAtomElStat":-965.79672554,"hartreeEnergyCorrection":-52.45412814,"entropyCorrection":0,"totalEnergy":-2065.4782509792,"totalEnergyCorrected":-2065.47825098}}],"isConverged":true,"finalScfEnergies":{"totalEnergy":-2065.4782509792,"totalEnergyCorrected":-2065.4782509792,"electronicFreeEnergy":-2065.4782509792},"forces":[]}]
		No newline at end of file