Commits (1)
......@@ -1077,13 +1077,13 @@ mainFileDescription = \
weak = True,
subMatchers = [
SM(name = "header",
startReStr = r"\s*\|\s*EXCITING\s*(?P<program_version>[-a-zA-Z0-9]+)\s*started\s*=",
startReStr = r"\s*(\||\+|\*)\s*EXCITING\s*(?P<program_version>[-a-zA-Z0-9]+)\s*started\s*=",
fixedStartValues={'program_name': 'exciting', 'program_basis_set_type': '(L)APW+lo' },
sections = ["section_run", "section_method"],
subMatchers = [
SM(name = 'input',
startReStr = r"\|\sStarting initialization",
endReStr = r"\|\sEnding initialization",
startReStr = r"(\||\+|\*)\sStarting initialization",
endReStr = r"(\||\+|\*)\sEnding initialization",
sections = ['section_system'],
subMatchers = [
SM(startReStr = r"\sLattice vectors \(cartesian\) :",
......@@ -1147,12 +1147,12 @@ mainFileDescription = \
SM(r"\s*Using\s*(?P<x_exciting_potential_mixing>[-a-zA-Z\s*]+)\s*potential mixing")
]),
SM(name = "single configuration iteration",
startReStr = r"\|\s*Self-consistent loop started\s*\+",
startReStr = r"(\||\+|\*)\s*Self-consistent loop started\s*\+",
sections = ["section_single_configuration_calculation"],
repeats = True,
subMatchers = [
SM(name = "scfi totE",
startReStr =r"\|\s*SCF iteration number\s*:",
startReStr =r"(\||\+|\*)\s*SCF iteration number\s*:",
sections = ["section_scf_iteration"],
repeats = True,
subMatchers = [
......@@ -1187,8 +1187,8 @@ mainFileDescription = \
SM(r"\s*Abs. change in max-nonIBS-force\s*\(target\)\s*:\s*(?P<x_exciting_force_convergence_scf_iteration>[0-9]\.[0-9]*([E]?[-]?[0-9]+))\s*\(\s*(?P<x_exciting_scf_threshold_force_change_list>[0-9]\.[0-9]*([E]?[-]?[0-9]+))\)")
]),
SM(name="final_quantities",
startReStr = r"\| Convergence targets achieved. Performing final SCF iteration\s*\+",
endReStr = r"\| Self-consistent loop stopped\s*\+",
startReStr = r"(\||\+|\*) Convergence targets achieved. Performing final SCF iteration\s*\+",
endReStr = r"(\||\+|\*) Self-consistent loop stopped\s*\+",
subMatchers = [
SM(r"\s*Total energy\s*:\s*(?P<energy_total__hartree>[-0-9.]+)"),
SM(r"\s*Fermi energy\s*:\s*(?P<x_exciting_fermi_energy__hartree>[-0-9.]+)"),
......@@ -1212,9 +1212,9 @@ mainFileDescription = \
SM(r"\s*Estimated fundamental gap\s*:\s*(?P<x_exciting_gap__hartree>[-0-9.]+)")
]) #,
# SM(name="final_forces",
## startReStr = r"\| Writing atomic positions and forces\s*\-",
## startReStr = r"(\||\+|\*) Writing atomic positions and forces\s*\-",
# startReStr = r"\s*Total atomic forces including IBS \(cartesian\) \s*:",
# endReStr = r"\|\s*Groundstate module stopped\s*\*",
# endReStr = r"(\||\+|\*)\s*Groundstate module stopped\s*\*",
## endReStr = r"\s* Atomic force components including IBS \(cartesian\)\s*:",
# floating = True,
# subMatchers = [
......@@ -1241,7 +1241,7 @@ mainFileDescription = \
# ]),
# SM(name="force_components",
# startReStr = r"\s* Atomic force components including IBS \(cartesian\)\s*:",
# endReStr = r"\|\s* Groundstate module stopped\s* \*",
# endReStr = r"(\||\+|\*)\s* Groundstate module stopped\s* \*",
# subMatchers = [
## startReStr = r"\s* Atomic force components including IBS \(cartesian\)\s*:",
# SM(r"\s*atom\s*[0-9]+\s*[A-Za-z]+\s*\:\s*(?P<x_exciting_atom_HF_forces_x>[-0-9.]+)\s*(?P<x_exciting_atom_HF_forces_y>[-0-9.]+)\s*(?P<x_exciting_atom_HF_forces_z>[-0-9.]+)\s*HF force",
......@@ -1259,16 +1259,16 @@ mainFileDescription = \
]
),
SM(name = "geometry optimization",
startReStr = r"\|\s*Structure-optimization module started*\s*\*",
startReStr = r"(\||\+|\*)\s*Structure-optimization module started*\s*\*",
sections = ["section_sampling_method","x_exciting_section_geometry_optimization"],
# fixedStartValues={'sampling_method': 'geometry_optimization'},
# repeats = True,
subMatchers = [
SM(name = "optimization steps",
startReStr = r"\|\s*Optimization step\s*(?P<x_exciting_geometry_optimization_step>[-0-9]+)\s*\(method = (?P<x_exciting_geometry_optimization_method>[A-Za-z]+)\)\s*\-",
startReStr = r"(\||\+|\*)\s*Optimization step\s*(?P<x_exciting_geometry_optimization_step>[-0-9]+)\s*\(method = (?P<x_exciting_geometry_optimization_method>[A-Za-z]+)\)\s*\-",
sections = ["section_single_configuration_calculation"],
# SM(r"\s*Output level for this task is set to normal\s*"),
# SM(r"\|\s*Optimization step (?P<x_exciting_geometry_optimization_step>[-0-9]+)\: Initialize optimization\s*\-"),
# SM(r"(\||\+|\*)\s*Optimization step (?P<x_exciting_geometry_optimization_step>[-0-9]+)\: Initialize optimization\s*\-"),
repeats = True,
subMatchers = [
SM(r"\s*Maximum force magnitude\s*\(target\)\s*:\s*(?P<x_exciting_maximum_force_magnitude__hartree_bohr_1>[0-9]+\.[0-9]*([E]?[-]?[0-9]+))\s*\(\s*(?P<x_exciting_geometry_optimization_threshold_force__hartree_bohr_1>[0-9]\.[0-9]*([E]?[-]?[0-9]+))\)"),
......
......@@ -245,13 +245,13 @@ mainFileDescription = \
weak = True,
subMatchers = [
SM(name = "header",
startReStr = r"\s*\|\s*EXCITING\s*(?P<program_version>[-a-zA-Z0-9]+)",
startReStr = r"\s*(\||\+|\*)\s*EXCITING\s*(?P<program_version>[-a-zA-Z0-9]+)",
fixedStartValues={'program_name': 'exciting', 'program_basis_set_type': '(L)APW+lo' },
sections = ["section_run", "section_method"],
subMatchers = [
SM(name = 'input',
startReStr = r"\|\sGround\-state run starting from atomic densities",
# endReStr = r"\|\sEnding initialization",
startReStr = r"(\||\+|\*)\sGround\-state run starting from atomic densities",
# endReStr = r"(\||\+|\*)\sEnding initialization",
sections = ['section_system'],
subMatchers = [
SM(startReStr = r"\s*Lattice vectors",
......@@ -310,12 +310,12 @@ mainFileDescription = \
SM(r"\s*Using\s*(?P<x_exciting_potential_mixing>[-a-zA-Z\s*]+)\s*potential mixing")
]),
SM(name = "single configuration iteration",
startReStr = r"\|\s*Self-consistent loop started",
startReStr = r"(\||\+|\*)\s*Self-consistent loop started",
sections = ["section_single_configuration_calculation"],
repeats = True,
subMatchers = [
SM(name = "scfi totE",
startReStr =r"\|\s*.+teration number\s*:",
startReStr =r"(\||\+|\*)\s*.+teration number\s*:",
sections = ["section_scf_iteration"],
repeats = True,
subMatchers = [
......@@ -344,7 +344,7 @@ mainFileDescription = \
SM(r"\s*Charge distance\s*\(target\)\s*:\s*(?P<x_exciting_charge_convergence_scf_iteration>[0-9]\.[0-9]*([E]?[-]?[0-9]+))")
]),
SM(name="final_forces",
startReStr = r"\| Writing atomic positions and forces\s*\-",
startReStr = r"(\||\+|\*) Writing atomic positions and forces\s*\-",
endReStr = r"\s* Atomic force components including IBS \(cartesian\)\s*:",
subMatchers = [
SM(name="total_forces",
......