Commit 7fda44f1 by Alarcon Villaseca, Sebastian (sebas81)

### Check sections and fix indentation errors

parent 51b8c4e2
 ... @@ -269,35 +269,35 @@ def buildSinglePointSubMatchers(): ... @@ -269,35 +269,35 @@ def buildSinglePointSubMatchers(): SM(r"\s+Total number of grid points\s*\.\.\.\s+(?P[-+0-9.eEdD]+)"), SM(r"\s+Total number of grid points\s*\.\.\.\s+(?P[-+0-9.eEdD]+)"), SM(r"\s+Total number of batches\s*\.\.\.\s+(?P[-+0-9.eEdD]+)"), SM(r"\s+Total number of batches\s*\.\.\.\s+(?P[-+0-9.eEdD]+)"), SM(r"\s+Average number of points per batch\s*\.\.\.\s+(?P[-+0-9.eEdD]+)"), SM(r"\s+Average number of points per batch\s*\.\.\.\s+(?P[-+0-9.eEdD]+)"), SM(r"\s+Average number of grid points per atom\s*\.\.\.\s+(?P[-+0-9.eEdD]+)") SM(r"\s+Average number of grid points per atom\s*\.\.\.\s+(?P[-+0-9.eEdD]+)"), ] # Final SCF total Energy: ), SM(name = 'Total Energy', # Final SCF total Energy: startReStr = r"\s*TOTAL SCF ENERGY\s*", SM(name = 'Total Energy', sections = [], startReStr = r"\s*TOTAL SCF ENERGY\s*", sections = [], subMatchers = [ SM(r"\s*Total Energy\s+:\s+(?P[-+0-9.eEdD]+)"), # Energy Components: SM(name = 'Energy Components', startReStr = r"\s*Components:\s*", sections = ["section_single_configuration_calculation"], subMatchers = [ subMatchers = [ SM(r"\s*Nuclear Repulsion\s*:\s+(?P[-+0-9.eEdD]+)"), SM(r"\s*Total Energy\s+:\s+(?P[-+0-9.eEdD]+)"), SM(r"\s*Electronic Energy\s*:\s+(?P[-+0-9.eEdD]+)"), # Energy Components: SM(r"\s*One Electron Energy:\s+(?P[-+0-9.eEdD]+)"), SM(name = 'Energy Components', SM(r"\s*Two Electron Energy:\s+(?P[-+0-9.eEdD]+)"), startReStr = r"\s*Components:\s*", # Virial Components: sections = ["section_single_configuration_calculation"], SM(r"\s*Potential Energy\s*:\s+(?P[-+0-9.eEdD]+)"), subMatchers = [ SM(r"\s*Kinetic Energy\s*:\s+(?P[-+0-9.eEdD]+)"), SM(r"\s*Nuclear Repulsion\s*:\s+(?P[-+0-9.eEdD]+)"), SM(r"\s*Virial Ratio\s*:\s+(?P[-+0-9.eEdD]+)"), SM(r"\s*Electronic Energy\s*:\s+(?P[-+0-9.eEdD]+)"), # DFT Components: SM(r"\s*One Electron Energy:\s+(?P[-+0-9.eEdD]+)"), SM(r"\s*N\(Alpha\)\s*:\s+(?P[-+0-9.eEdD]+)"), SM(r"\s*Two Electron Energy:\s+(?P[-+0-9.eEdD]+)"), SM(r"\s*N\(Beta\)\s*:\s+(?P[-+0-9.eEdD]+)"), # Virial Components: SM(r"\s*N\(Total\)\s*:\s+(?P[-+0-9.eEdD]+)"), SM(r"\s*Potential Energy\s*:\s+(?P[-+0-9.eEdD]+)"), SM(r"\s*E\(X\)\s*:\s+(?P[-+0-9.eEdD]+)"), SM(r"\s*Kinetic Energy\s*:\s+(?P[-+0-9.eEdD]+)"), SM(r"\s*E\(C\)\s*:\s+(?P[-+0-9.eEdD]+)"), SM(r"\s*Virial Ratio\s*:\s+(?P[-+0-9.eEdD]+)"), SM(r"\s*E\(XC\)\s*:\s+(?P[-+0-9.eEdD]+)") # DFT Components: SM(r"\s*N\(Alpha\)\s*:\s+(?P[-+0-9.eEdD]+)"), SM(r"\s*N\(Beta\)\s*:\s+(?P[-+0-9.eEdD]+)"), SM(r"\s*N\(Total\)\s*:\s+(?P[-+0-9.eEdD]+)"), SM(r"\s*E\(X\)\s*:\s+(?P[-+0-9.eEdD]+)"), SM(r"\s*E\(C\)\s*:\s+(?P[-+0-9.eEdD]+)"), SM(r"\s*E\(XC\)\s*:\s+(?P[-+0-9.eEdD]+)") ] ) ] ] ), ), # Final SCF convergence: # Final SCF convergence: ... @@ -306,29 +306,29 @@ def buildSinglePointSubMatchers(): ... @@ -306,29 +306,29 @@ def buildSinglePointSubMatchers(): SM(r"\s*Last RMS-Density change\s+\.\.\.\s+(?P[-+0-9.eEdD]+)\s+Tolerance :\s*(?P[-+0-9.eEdD]+)") SM(r"\s*Last RMS-Density change\s+\.\.\.\s+(?P[-+0-9.eEdD]+)\s+Tolerance :\s*(?P[-+0-9.eEdD]+)") ] ] ), ), # Orbitals Energies: # Orbitals Energies and Mulliken population analysis: SM(name = 'Orbital Energies', SM(name = 'Orbital Energies', startReStr = r"\s*ORBITAL ENERGIES\s*", startReStr = r"\s*ORBITAL ENERGIES\s*", sections = ["section_dos"], sections = ["section_single_configuration_calculation", "section_dos"], subMatchers = [ subMatchers = [ SM(r"\s*(?P[0-9]+)\s+(?P[-+0-9]+)\s+(?P[-+0-9.eEdD]+)", repeats = True) SM(r"\s*(?P[0-9]+)\s+(?P[-+0-9]+)\s+(?P[-+0-9.eEdD]+)", repeats = True), # Mulliken population analysis: SM(name = 'Mulliken population analysis', startReStr = r"\s*\* MULLIKEN POPULATION ANALYSIS \*\s*", sections = [], subMatchers = [ SM(r"\s*(?P[0-9]+)\s+(?P[a-zA-Z]+):\s+(?P[-+0-9.eEdD]+)", repeats = True), SM(r"\s*Sum of atomic charges:\s*(?P[-+0-9.eEdD]+)"), # Mulliken reduced orbital charges (mroc): SM(r"\s*(?P[0-9]+)\s+(?P[a-zA-Z]+)(?P[-+0-9a-zA-Z]+)\s*:\s*(?P[-+0-9.eEdD]+)", repeats = True) ] ) ] ] ), ), # Mulliken population analysis: SM(name = 'Mulliken population analysis', startReStr = r"\s*\* MULLIKEN POPULATION ANALYSIS \*\s*", sections = ["section_dos"], subMatchers = [ SM(r"\s*(?P[0-9]+)\s+(?P[a-zA-Z]+):\s+(?P[-+0-9.eEdD]+)", repeats = True), SM(r"\s*Sum of atomic charges:\s*(?P[-+0-9.eEdD]+)"), # Mulliken reduced orbital charges (mroc): SM(r"\s*(?P[0-9]+)\s+(?P[a-zA-Z]+)(?P[-+0-9a-zA-Z]+)\s*:\s*(?P[-+0-9.eEdD]+)", repeats = True) ] ), # Time table: # Time table: SM(name = 'timings', SM(name = 'timings', startReStr = r"\s*TIMINGS\s*", startReStr = r"\s*TIMINGS\s*", sections = ["section_scf_iteration"], sections = ["section_single_configuration_calculation", "section_scf_iteration"], subMatchers = [ subMatchers = [ SM(r"\s*Total SCF time:\s+(?P[0-9]+) days (?P[0-9]+) hours (?P[0-9]+) min (?P[0-9]+) sec"), SM(r"\s*Total SCF time:\s+(?P[0-9]+) days (?P[0-9]+) hours (?P[0-9]+) min (?P[0-9]+) sec"), SM(r"\s*Total time\s*\.\.\.\.\s*(?P[0-9.]+) sec"), SM(r"\s*Total time\s*\.\.\.\.\s*(?P[0-9.]+) sec"), ... ...
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