mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-21 06:25:15 -04:00
310 lines
15 KiB
Python
310 lines
15 KiB
Python
import traceback
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from typing import Any, Dict
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from matcher_classes import Matcher, MatchResult, GenericMatcher, TextPresenceMatcher
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# ======================================================================================
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def run_matcher(output: str, **spec: Any) -> MatchResult:
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try:
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kwargs = spec.copy()
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key = kwargs.pop("matcher")
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return registry[key].run(output, **kwargs)
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except:
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return MatchResult("N/A", error=traceback.format_exc(), value=None)
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# ======================================================================================
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class MatcherRegistry(Dict[str, Matcher]):
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def __setitem__(self, key: str, value: Matcher) -> None:
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assert key not in self # check for name collisions
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super().__setitem__(key, value)
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# ======================================================================================
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registry = MatcherRegistry()
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# Total energy in Hartree
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registry["E_total"] = GenericMatcher(r"Total energy:", col=3)
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registry["M002"] = GenericMatcher(r"MD| Potential energy", col=5)
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registry["M003"] = GenericMatcher(r"Total energy [eV]:", col=4)
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registry["M004"] = GenericMatcher(r"Ideal and single determinant", col=8)
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registry["M005"] = GenericMatcher(r"BSSE-free interaction energy:", col=5)
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registry["M006"] = GenericMatcher(r"Average Energy", col=4)
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registry["M007"] = GenericMatcher(r"OPT| Total energy [hartree]", col=5)
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registry["Vib_freq"] = GenericMatcher(r"VIB|Frequency", col=3) # M008
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registry["Vib_frc_const"] = GenericMatcher(r"VIB|Frc consts", col=4) # M128
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registry["M009"] = GenericMatcher(r"PINT| Total energy =", col=5)
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registry["M010"] = GenericMatcher(r"BAND TOTAL ENERGY [au]", col=6)
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registry["M011"] = GenericMatcher(r"ENERGY| Total FORCE_EVAL", col=9)
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registry["N_special_kpoints"] = GenericMatcher(r"Number of Special K-points:", col=5)
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registry["Kubo_sigma_iso"] = GenericMatcher(r"KUBO_TRANSPORT| sigma_iso[S/cm]", col=3)
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registry["Kubo_sigma_iso_2d"] = GenericMatcher(r"KUBO_TRANSPORT| sigma_iso[S]", col=3)
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registry["Kubo_sigma_iso_1d"] = GenericMatcher(r"KUBO_TRANSPORT| sigma_iso[S*m]", col=3)
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registry["Kubo_internal_diag"] = TextPresenceMatcher("internal diagonalization")
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registry["Kubo_reused_mos"] = TextPresenceMatcher("CP2K canonical MOs")
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registry["Kubo_reference"] = TextPresenceMatcher(
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"https://doi.org/10.1016/j.aop.2020.168290"
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)
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registry["SKALA_GPW_feature_electrons"] = GenericMatcher(
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r"SKALA_GPW| Native grid feature electrons", col=6
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)
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registry["SKALA_GPW_feature_spin_moment"] = GenericMatcher(
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r"SKALA_GPW| Native grid feature spin moment", col=7
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)
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registry["SKALA_GPW_feature_weight_sum"] = GenericMatcher(
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r"SKALA_GPW| Native grid feature weight sum", col=7
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)
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registry["WANNIER90_SCF_MO_REUSE"] = TextPresenceMatcher(
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"WANNIER90| Reused SCF MO coefficients for the Wannier90 full k-point mesh."
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)
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registry["WANNIER90_FULL_MESH_DIAG"] = TextPresenceMatcher(
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"WANNIER90| Falling back to full-mesh diagonalization for the Wannier90 files."
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)
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registry["WANNIER90_DEGENERATE_GUARD"] = TextPresenceMatcher(
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"degenerate atom/AO W90 reuse guarded"
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)
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registry["WANNIER90_DEGENERATE_SUBSPACE_ALIGN"] = TextPresenceMatcher(
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"degenerate SCF MO subspace(s)"
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)
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registry["WANNIER90_USE_BLOCH_PHASES"] = TextPresenceMatcher(
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"WANNIER90| Wrote identity projections for Bloch-phase complete band subspaces."
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)
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registry["WANNIER90_BLOCH_PHASE_GAUGE"] = TextPresenceMatcher(
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"WANNIER90| Applied Bloch phase gauge to reused overlaps"
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)
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registry["WANNIER90_REUSE_VALIDATION"] = TextPresenceMatcher(
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"WANNIER90| Reused MO validation: subspace deviation"
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)
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registry["M012"] = GenericMatcher(r"B2(T) =", col=4)
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registry["M013"] = GenericMatcher(r"sparseness function f2 =", col=5)
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registry["M014"] = GenericMatcher(r"CheckSum Shifts =", col=4)
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registry["M015"] = GenericMatcher(r"CheckSum NICS =", col=4)
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registry["M016"] = GenericMatcher(r"CheckSum Chi =", col=4)
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registry["M017"] = GenericMatcher(r"Total=", col=8)
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registry["M018"] = GenericMatcher(r"MS| TRACKED FREQUENCY", col=6)
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registry["M019"] = GenericMatcher(r"CheckSum splines =", col=4)
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registry["M020"] = GenericMatcher(r"epr|TOT:checksum", col=2)
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registry["M021"] = GenericMatcher(r"VIB|", col=3)
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registry["M022"] = GenericMatcher(r"PW exchange energy", col=5)
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registry["M023"] = GenericMatcher(r"Total Spread", col=5)
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registry["M024"] = GenericMatcher(r"DFT+U energy:", col=3)
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registry["M025"] = GenericMatcher(r"OPT| Local curvature", col=4)
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registry["M026"] = GenericMatcher(r"Total electronic charge (G-space):", col=6)
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registry["M027"] = GenericMatcher(r"Total electronic charge (R-space):", col=5)
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registry["M028"] = GenericMatcher(r"Total spin density (R-space) :", col=6)
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registry["M029"] = GenericMatcher(r"Heat of formation [kcal/mol]:", col=5)
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# HOMO-LUMO gap / bandgap at Gamma-point of a DFT calculation
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registry["E_gap_DFT"] = GenericMatcher(r"HOMO - LUMO gap [eV]", col=7)
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registry["E_gap_DFT_2"] = GenericMatcher(r"Band gap:", col=4) # TODO merge with prev.
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registry["M031"] = GenericMatcher(r"STRESS| 1/3 Trace", col=4)
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registry["M032"] = GenericMatcher(r"MD| Potential energy", col=6)
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registry["M033"] = GenericMatcher(r"Dispersion energy:", col=3)
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registry["M034"] = GenericMatcher(r"ISSC| all operator: CheckSum =", col=6)
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registry["M035"] = GenericMatcher(r"Energy components", col=7)
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registry["M036"] = GenericMatcher(r"ISSC| response: CheckSum =", col=5)
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registry["TDDFPT_Check_Energy"] = GenericMatcher(r"TDDFPT : CheckSum E =", col=6)
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registry["TDDFPT_Check_Osc_Strength"] = GenericMatcher(r"TDDFPT : CheckSum F =", col=6)
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registry["M038"] = GenericMatcher(r"ISSC| CheckSum K =", col=5)
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registry["M039"] = GenericMatcher(r"X=", col=2)
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registry["M040"] = GenericMatcher(r"HELIUM| Total energy =", col=5)
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registry["M041"] = GenericMatcher(r"Total charge and spin", col=9)
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registry["M042"] = GenericMatcher(r"DEBUG| Sum of differences", col=5)
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registry["M043"] = GenericMatcher(r"FORCES| Total core particle force", col=6)
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registry["M044"] = GenericMatcher(r"FORCES| Total shell particle force", col=6)
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registry["M045"] = GenericMatcher(r"PRM01", col=2)
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registry["M046"] = GenericMatcher(r"Final value", col=6)
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registry["M047"] = GenericMatcher(r"SUMMARY:: Number of molecule kinds found:", col=7)
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registry["PDB_KIND_H_MASS"] = GenericMatcher(
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r"NEW ATOMIC KIND\s+HW1\s+([-+0-9.EeDd]+)", col=5, regex=True
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)
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registry["M048"] = GenericMatcher(r"E(Fermi):", col=3)
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registry["M049"] = GenericMatcher(r"Total Multiplication", col=9)
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registry["M050"] = GenericMatcher(r"Direct MP2 Canonical Energy =", col=6)
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registry["M051"] = GenericMatcher(r"RESP 1", col=4)
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registry["M053"] = GenericMatcher(r"Exchange-correlation energy:", col=3)
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registry["M054"] = GenericMatcher(r"FORCES| Grand total force", col=6)
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registry["M055"] = GenericMatcher(r"BASOPT| Total residuum value:", col=5)
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registry["M056"] = GenericMatcher(r"Final value of function", col=6)
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registry["M057"] = GenericMatcher(r"Emp2-RI =", col=3)
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registry["M058"] = GenericMatcher(r"Final checksums", col=3)
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registry["M059"] = GenericMatcher(r"GLBOPT| Lowest reported potential energy", col=7)
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registry["M060"] = GenericMatcher(r"POLAR| xx,yy,zz", col=3)
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registry["M061"] = GenericMatcher(r"POWELL| Final value of function", col=6)
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registry["M062"] = GenericMatcher(r"Gibbs energy correction", col=6)
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registry["M063"] = GenericMatcher(r"^ C", col=2)
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registry["M064"] = GenericMatcher(r"^ C", col=3)
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registry["M065"] = GenericMatcher(r"^ C", col=4)
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registry["M066"] = GenericMatcher(r"HF Etotal", col=3)
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registry["M067"] = GenericMatcher(r"Energy Level:", col=9)
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registry["M069"] = GenericMatcher(r"Log(1-CN):", col=10)
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registry["M070"] = GenericMatcher(r"MD| Temperature [K]", col=4)
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registry["M071"] = GenericMatcher(r"Current value of constraint", col=6)
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registry["M072"] = GenericMatcher(r"FORCES| Total atomic force", col=5)
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registry["M073"] = GenericMatcher(r"Diabatic electronic coupling (rotation", col=6)
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registry["M074"] = GenericMatcher(r"Diabatic electronic coupling (wfn", col=7)
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registry["M075"] = GenericMatcher(r"Charge transfer energy", col=6)
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registry["M076"] = GenericMatcher(r"Diabatic electronic coupling (Lowdin", col=6)
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registry["M077"] = GenericMatcher(r"Ground state energy", col=4)
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# G0W0 HOMO-LUMO gap of molecule
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registry["E_G0W0_gap"] = GenericMatcher(r"G0W0 HOMO-LUMO gap (eV)", col=5)
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# G0W0 HOMO-LUMO gap of second spin channel of molecule
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registry["E_G0W0_gap_beta"] = GenericMatcher(r"Beta GW HOMO-LUMO gap (eV)", col=6)
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registry["IC_gap"] = GenericMatcher(r"IC HOMO-LUMO gap (eV)", col=5)
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registry["M081"] = GenericMatcher(r"HOMO SCF Cycle: 4", col=9)
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registry["M082"] = GenericMatcher(r"DEBUG| Sum of differences:", col=5)
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registry["DEBUG_stress_sum"] = GenericMatcher(
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r"DEBUG\|\s+Sum of differences\s+([-+0-9.EeDd]+)$", col=5, regex=True
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)
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registry["DEBUG_periodic_stress_sum"] = GenericMatcher(
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r"DEBUG\|\s+Periodic-subspace sum of differences\s+([-+0-9.EeDd]+)$",
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col=5,
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regex=True,
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)
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registry["DEBUG_force_sum"] = GenericMatcher(
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r"DEBUG\|\s+Sum of differences:\s+([-+0-9.EeDd]+)", col=5, regex=True
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)
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registry["GAUXC_molecular_xc_virial_trace"] = GenericMatcher(
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r"GAUXC\|\s+Molecular XC gradient virial 1/3 Trace\s+([-+0-9.EeDd]+)",
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col=8,
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regex=True,
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)
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registry["GAUXC_molecular_xc_virial_fd_diff"] = GenericMatcher(
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r"GAUXC\|\s+Molecular XC virial FD 1/3 Trace\s+"
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r"[-+0-9.EeDd]+\s+[-+0-9.EeDd]+\s+([-+0-9.EeDd]+)",
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col=9,
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regex=True,
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)
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registry["XTB_reference_cli_failed"] = TextPresenceMatcher(
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"tblite reference CLI check failed to run."
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)
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registry["M083"] = GenericMatcher(r"1[ 1] - 2[ 1]", col=7)
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registry["M084"] = GenericMatcher(r"Ionization potential of the excited atom:", col=7)
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registry["M085"] = GenericMatcher(r"Total FORCE_EVAL ( SIRIUS ) energy", col=9)
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registry["M086"] = GenericMatcher(r"DIPOLE : CheckSum =", col=5)
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registry["M087"] = GenericMatcher(r"POLAR : CheckSum =", col=5)
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registry["XAS_excit_ener"] = GenericMatcher(r"XAS excitation energy (eV):", col=7)
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registry["M089"] = GenericMatcher(r"Electronic density on regular grids:", col=7)
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registry["M090"] = GenericMatcher(r"Final localization:", col=3)
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registry["M091"] = GenericMatcher(r"Ionization potentials for XPS", col=8)
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registry["M092"] = GenericMatcher(r"FCIDUMP| Checksum:", col=3)
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registry["FCIDUMP_MS2"] = GenericMatcher(
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r"&FCI .*MS2=\s*([-+0-9]+),", col=1, regex=True
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)
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registry["M093"] = GenericMatcher(r"SPGR| SPACE GROUP NUMBER:", col=5)
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registry["M094"] = GenericMatcher(r"KS CSR write|", col=4)
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registry["M095"] = GenericMatcher(r"Fermi energy:", col=3)
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registry["M096"] = GenericMatcher(r"APT | 1 2", col=7)
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registry["M097"] = GenericMatcher(r"r(1)", col=3)
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# G0W0 bandgap of solid (old low-scaling GW implementation)
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registry["E_G0W0_gap_old"] = GenericMatcher(r"GW bandgap (eV)", col=4)
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# G0W0 bandgap of majority spin channel of solid (old low-scaling GW implementation)
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registry["E_G0W0_alpha_gap_old"] = GenericMatcher(r"Alpha GW direct gap", col=9)
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# G0W0 bandgap of minority spin channel of solid (old low-scaling GW implementation)
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registry["E_G0W0_beta_gap_old"] = GenericMatcher(r"Beta GW direct gap", col=9)
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# G0W0 + perturbative SOC bandgap of solid (old low-scaling GW implementation)
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registry["E_G0W0_SOC_gap_old"] = GenericMatcher(r"GW+SOC bandgap (eV)", col=4)
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registry["Spread_Berry"] = GenericMatcher(r"Total Spread (Berry) :", col=6)
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registry["Spread"] = GenericMatcher(r" Iteration: ", col=4)
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registry["M100"] = GenericMatcher(r"NVP | 1 2", col=8)
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registry["M104"] = GenericMatcher(r"Ground state stabilisation:", col=4)
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registry["M105"] = GenericMatcher(r"TDDFT+SOC", col=5)
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# G0W0 bandgap of solid
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registry["E_G0W0_direct_gap"] = GenericMatcher(r"G0W0 direct band gap", col=6)
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# DFT + perturbative SOC bandgap of solid
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registry["E_SCF_SOC_gap"] = GenericMatcher(r"SCF+SOC direct band gap", col=6)
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# G0W0 + perturbative SOC bandgap of solid
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registry["E_G0W0_SOC_gap"] = GenericMatcher(r"G0W0+SOC direct band gap", col=6)
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# Lowest BSE excitation energy in Tamm-Dancoff approximation (TDA)
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registry["BSE_1st_excit_ener_TDA"] = GenericMatcher(
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r"BSE| 1 Singlet -TDA-", col=5
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)
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# Lowest BSE excitation energy
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registry["BSE_1st_excit_ener"] = GenericMatcher(
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r"BSE| 1 Singlet -ABBA-", col=5
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)
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# evGW0 HOMO-LUMO gap of molecule
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registry["E_evGW0_gap"] = GenericMatcher(
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r"HOMO-LUMO gap in evGW0 iteration 3 (eV)", col=8
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)
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# evGW HOMO-LUMO gap of molecule
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registry["E_evGW_gap"] = GenericMatcher(
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r"HOMO-LUMO gap in evGW iteration 3 (eV)", col=8
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)
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registry["M113"] = GenericMatcher(r"BSE| 1 -TDA-", col=7)
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registry["M114"] = GenericMatcher(r"BSE| 1 -ABBA-", col=7)
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registry["M115"] = GenericMatcher(r"MOMENTS_TRACE_RE| 0.10000000E+000", col=3)
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registry["M116"] = GenericMatcher(r"MOMENTS_TRACE_IM| 0.10000000E+000", col=3)
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registry["M117"] = GenericMatcher(r"MOMENTS_TRACE_RE| 0.20000000E+000", col=3)
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registry["M118"] = GenericMatcher(r"POLARIZABILITY| 0.28949671E+002", col=4)
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registry["M119"] = GenericMatcher(r"DEBUG:: Total Force", col=6)
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registry["M120"] = GenericMatcher(r"SMEAGOL| Number of electrons:", col=5)
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registry["M121"] = GenericMatcher(
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r"BSE| 3 -TDA- 2", col=5
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)
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registry["M122"] = GenericMatcher(
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r"BSE| 3 -ABBA- 2", col=5
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)
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registry["M123"] = GenericMatcher(r"Checksum exciton descriptors", col=4)
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registry["M124"] = GenericMatcher(
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r"BSE|DEBUG| Averaged dynamical dipole polarizability at 8.2 eV:", col=9
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)
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registry["M125"] = GenericMatcher(
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r"BSE|DEBUG| Averaged photoabsorption cross section at 8.2 eV:", col=9
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)
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# Checking maximum polarizability reported by GX-AC@RTBSE
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registry["RTBSE_GXAC_H2_pol"] = GenericMatcher(
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r"POLARIZABILITY_PADE| 0.30450000E+002", col=4
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)
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registry["M126"] = GenericMatcher(r" # Total charge ", col=5)
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registry["M127"] = GenericMatcher(r"Checksum (Acoustic Sum Rule):", col=5)
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# Dipole moment calculated at a specific k-point (-0.375,-0.375, 0.00)
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registry["Dipole_at_kp_1"] = GenericMatcher(r" 1 1 2", col=4, abs_value=True)
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# Dipole moment calculated at a specific k-point (-0.375,-0.375, 0.00)
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registry["Dipole_for_CrSBr"] = GenericMatcher(r" 1 31 32", col=4, abs_value=True)
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# Berry curvature calculated from dipoles near K point in graphene BZ
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registry["BC_near_K_point"] = GenericMatcher(r" 1 4", col=5)
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# GEXT extrapolation
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registry["gext"] = GenericMatcher(r"GEXT overlap fitting error:", col=5)
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# RI-RS G0W0 calculation for molecules
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registry["RIRS_Grid"] = GenericMatcher(r"Total grid points used for RI-RS:", col=7)
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registry["RIRS_CUTOFF"] = GenericMatcher(
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r"INPUT: Cutoff radius for grid points in RI-RS", col=9
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)
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registry["E_RIRS_HOMO"] = GenericMatcher(r"G0W0 valence band maximum", col=6)
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registry["E_RIRS_LUMO"] = GenericMatcher(r"G0W0 conduction band minimum", col=6)
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# Floquet Calculations
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registry["Quasienergy"] = GenericMatcher(r" 4", col=2)
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registry["Floquet_DOS"] = GenericMatcher(r"-1.690", col=2)
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# EOF
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