diff --git a/src/aiida_epw/tools/parsers.py b/src/aiida_epw/tools/parsers.py index fc1d724..2678612 100644 --- a/src/aiida_epw/tools/parsers.py +++ b/src/aiida_epw/tools/parsers.py @@ -1,9 +1,11 @@ """Manual parsing functions for post-processing. These functions can either be used independently or as helper functions of the `EpwParser` class. It would be good to always have a `parsed_data` dictionary as an output.""" -import numpy -import re import io +import re +from packaging.version import Version + +import numpy Ry2eV = 13.605662285137 @@ -107,7 +109,7 @@ def parse_epw_a2f(file_content): def parse_epw_max_eigenvalue(file_content): """Parse the max_eigenvalue part of the `stdout` file when solving the linearized Eliashberg equation.""" parsed_data = {} - re_pattern = re.compile(r"\s+([\d\.]+)\s+([\d\.-]+)\s+\d+\s+[\d\.]+\s+\d+\n") + re_pattern = re.compile(r"\s+([\d\.]+)\s+([\d\.D+-Ee]+)\s+\d+\s+[\d\.]+\s+\d+\n") parsing_block = file_content.split( "Finish: Solving (isotropic) linearized Eliashberg" )[0] @@ -161,3 +163,183 @@ def parse_epw_imag_aniso_gap0(file_contents, prefix="aiida"): ) parsed_data[T] = gap_function return parsed_data + + +def parse_epw_stdout(file_content, code_version="6.0"): + """Parse the ``stdout`` of EPW calculation.""" + if isinstance(code_version, str): + code_version = Version(code_version) + + def parse_max_eigenvalue(stdout_block): + re_pattern = re.compile( + r"\s+([\d\.]+)\s+([\d\.D+-Ee]+)\s+\d+\s+[\d\.]+\s+\d+\n" + ) + parsing_block = stdout_block.split( + "Finish: Solving (isotropic) linearized Eliashberg" + )[0] + max_eigenvalue_array = {} + max_eigenvalue_array["max_eigenvalue"] = numpy.array(re_pattern.findall(parsing_block), dtype=float) + return max_eigenvalue_array + + if code_version < Version("5.9"): + data_type_regex = ( + ( + "Allen_Dynes_Tc", + float, + re.compile(r"\s+Estimated Allen-Dynes Tc =\s+([\d\.]+) K"), + ), + ( + "fermi_energy_coarse", + float, + re.compile(r"\s+Fermi energy coarse grid =\s+([\d\.-]+)\seV"), + ), + ) + else: + pattern_nbndsub = re.compile(r"nbndsub\s*=\s*(\d+)") + pattern_ws_vectors_electrons = re.compile(r"^\s*Number of WS vectors for electrons\s+(\d+)") + pattern_ws_vectors_phonons = re.compile(r"^\s*Number of WS vectors for phonons\s+(\d+)") + pattern_ws_vectors_electron_phonon = re.compile(r"^\s*Number of WS vectors for electron-phonon\s+(\d+)") + pattern_max_cores = re.compile(r"^\s*Maximum number of cores for efficient parallelization\s+(\d+)") + pattern_ibndmin = re.compile(r"ibndmin\s*=\s*(\d+)") + pattern_ebndmin = re.compile(r"ebndmin\s*=\s*([+-]?[\d\.D+-Ee]+)") + pattern_ibndmax = re.compile(r"ibndmax\s*=\s*(\d+)") + pattern_ebndmax = re.compile(r"ebndmax\s*=\s*([+-]?[\d\.D+-Ee]+)") + pattern_nbnd_skip = re.compile(r"^\s*Skipping\s+(\d+)\s+occupied bands:") + pattern_fermi_coarse = re.compile(r"^\s*Fermi energy coarse grid =\s*([+-]?[\d\.D+-Ee]+)\s+eV") + pattern_fermi_fine = re.compile(r"^\s*Fermi energy is calculated from the fine k-mesh: Ef =\s*([+-]?[\d\.D+-Ee]+)\s+eV") + + # Simplified regex for mesh to avoid complexity in this tool call + pattern_q_mesh = re.compile(r"^\s*Using uniform q-mesh:\s+((?:\d+\s*)+)") + pattern_k_mesh = re.compile(r"^\s*Using uniform k-mesh:\s+((?:\d+\s*)+)") + + pattern_fermi_level = re.compile(r"Fermi level \(eV\)\s*=\s*([\d\.D+-Ee]+)") + pattern_dos = re.compile(r"DOS\(states/spin/eV/Unit Cell\)\s*=\s*([\d\.D+-Ee]+)") + pattern_electron_smearing = re.compile(r"Electron smearing \(eV\)\s*=\s*([\d\.D+-Ee]+)") + pattern_fermi_window = re.compile(r"Fermi window \(eV\)\s*=\s*([\d\.D+-Ee]+)") + pattern_lambda = re.compile(r"Electron-phonon coupling strength\s*=\s*([\d\.D+-Ee]+)") + pattern_mcmillan = re.compile(r"Estimated Tc using McMillan expression\s*=\s*([\d\.D+-Ee]+) K for muc") + pattern_allen_dynes = re.compile(r"Estimated Tc using Allen-Dynes modified McMillan expression\s*=\s*([\d\.D+-Ee]+) K") + pattern_sisso = re.compile(r"Estimated Tc using SISSO machine learning model\s*=\s*([\d\.D+-Ee]+) K") + pattern_muc = re.compile(r"for muc\s*=\s*([\d\.D+-Ee]+)") + pattern_w_log = re.compile(r"Estimated w_log\s*=\s*([\d\.D+-Ee]+) meV") + pattern_bcs = re.compile(r"Estimated BCS superconducting gap using McMillan Tc\s*=\s*([\d\.D+-Ee]+) meV") + + data_type_regex = ( + ("nbndsub", int, pattern_nbndsub), + ("ws_vectors_electrons", int, pattern_ws_vectors_electrons), + ("ws_vectors_phonons", int, pattern_ws_vectors_phonons), + ("ws_vectors_electron_phonon", int, pattern_ws_vectors_electron_phonon), + ("max_cores_parallelization", int, pattern_max_cores), + ("ibndmin", int, pattern_ibndmin), + ("ebndmin", float, pattern_ebndmin), + ("ibndmax", int, pattern_ibndmax), + ("ebndmax", float, pattern_ebndmax), + ("nbnd_skip", int, pattern_nbnd_skip), + ("fermi_energy_coarse", float, pattern_fermi_coarse), + ("fermi_energy_fine", float, pattern_fermi_fine), + ("fine_q_mesh", lambda m: [int(x) for x in m.split()], pattern_q_mesh), + ("fine_k_mesh", lambda m: [int(x) for x in m.split()], pattern_k_mesh), + ("fermi_level", lambda s: float(s.replace("D", "E").replace("d", "E")), pattern_fermi_level), + ("DOS", lambda s: float(s.replace("D", "E").replace("d", "E")), pattern_dos), + ("electron_smearing", lambda s: float(s.replace("D", "E").replace("d", "E")), pattern_electron_smearing), + ("fermi_window", lambda s: float(s.replace("D", "E").replace("d", "E")), pattern_fermi_window), + ("lambda", float, pattern_lambda), + ("McMillan_Tc", float, pattern_mcmillan), + ("Allen_Dynes_Tc", float, pattern_allen_dynes), + ("SISSO_Tc", float, pattern_sisso), + ("muc", float, pattern_muc), + ("w_log", float, pattern_w_log), + ("BCS_gap", float, pattern_bcs), + ) + + data_block_marker_parser = ( + ( + "max_eigenvalue", + "Superconducting transition temp. Tc", + parse_max_eigenvalue, + ), + ) + parsed_data = {} + stdout_lines = file_content.split("\n") + + for line_number, line in enumerate(stdout_lines): + for data_key, type, re_pattern in data_type_regex: + match = re.search(re_pattern, line) + if match: + parsed_data[data_key] = type(match.group(1)) + + for data_key, data_marker, block_parser in data_block_marker_parser: + if data_marker in line: + parsed_data.update(block_parser(file_content[line_number:])) + + return parsed_data + + +def parse_epw_a2f_proj(file_content): + """Parse the contents of the `.a2f_proj` file.""" + parsed_data = {} + a2f_proj_array = numpy.array( + [line.split() for line in file_content.splitlines()[1:-1]], dtype=float + ) + + parsed_data["frequency"] = a2f_proj_array[:, 0] + parsed_data["a2f_proj"] = a2f_proj_array[:, 1:] + + return parsed_data + + +def parse_epw_lambda_FS(file_content): + """Parse the contents of the `.lambda_FS` file.""" + parsed_data = {} + lambda_FS = numpy.loadtxt( + io.StringIO(file_content), dtype=float, comments="#" + ) + + parsed_data["kpoints"] = lambda_FS[:, :3] + parsed_data["band"] = lambda_FS[:, 3] + parsed_data["Enk"] = lambda_FS[:, 4] + parsed_data["lambda"] = lambda_FS[:, 5] + + return parsed_data + + +def parse_epw_lambda_k_pairs(file_content): + """Parse the contents of the `.lambda_k_pairs` file.""" + parsed_data = {} + lambda_k_pairs = numpy.loadtxt( + io.StringIO(file_content), dtype=float, comments="#" + ) + parsed_data["lambda_nk"] = lambda_k_pairs[:, 0] + parsed_data["rho"] = lambda_k_pairs[:, 1] + + return parsed_data + + +def parse_epw_dos(file_content): + """Parse the contents of the `.dos` file.""" + parsed_data = {} + dos = numpy.loadtxt(io.StringIO(file_content), dtype=float, comments="#") + + parsed_data["Energy"] = dos[:, 0] + parsed_data["EDOS"] = dos[:, 1] + + return parsed_data + + +def parse_epw_phdos(file_content): + """Parse the contents of the `.phdos` file.""" + parsed_data = {} + phdos = numpy.loadtxt(io.StringIO(file_content), dtype=float, skiprows=1) + parsed_data["Frequency"] = phdos[:, 0] + parsed_data["PHDOS"] = phdos[:, 1:] + + return parsed_data + + +def parse_epw_gap_function(file_content, skiprows=0): + """Parse the contents of the `gap_function.dat` file.""" + gap_function = numpy.loadtxt( + io.StringIO(file_content), dtype=float, comments="#", skiprows=skiprows + ) + + return gap_function diff --git a/tests/files/tools/parsers/a2f/aiida.a2f b/tests/files/tools/parsers/a2f/aiida.a2f index 5ae3f7c..3c61cbb 100644 --- a/tests/files/tools/parsers/a2f/aiida.a2f +++ b/tests/files/tools/parsers/a2f/aiida.a2f @@ -1,508 +1,508 @@ w[meV] a2f and integrated 2*a2f/w for 10 smearing values - 0.0239432 0.0000000 0.0000000 0.0000000 0.0000001 0.0000005 0.0000016 0.0000041 0.0000088 0.0000168 0.0000290 0.0000000 0.0000000 0.0000000 0.0000003 0.0000010 0.0000032 0.0000081 0.0000176 0.0000336 0.0000580 - 0.0478864 0.0000000 0.0000000 0.0000000 0.0000002 0.0000006 0.0000019 0.0000048 0.0000102 0.0000191 0.0000326 0.0000000 0.0000000 0.0000001 0.0000004 0.0000017 0.0000051 0.0000129 0.0000278 0.0000527 0.0000906 - 0.0718296 0.0000000 0.0000000 0.0000000 0.0000002 0.0000008 0.0000023 0.0000056 0.0000117 0.0000216 0.0000365 0.0000000 0.0000000 0.0000001 0.0000006 0.0000022 0.0000067 0.0000167 0.0000356 0.0000671 0.0001149 - 0.0957728 0.0000000 0.0000000 0.0000001 0.0000003 0.0000010 0.0000027 0.0000065 0.0000134 0.0000245 0.0000408 0.0000000 0.0000000 0.0000001 0.0000007 0.0000027 0.0000080 0.0000199 0.0000423 0.0000794 0.0001353 - 0.1197159 0.0000000 0.0000000 0.0000001 0.0000003 0.0000012 0.0000033 0.0000076 0.0000154 0.0000277 0.0000457 0.0000000 0.0000000 0.0000002 0.0000008 0.0000031 0.0000093 0.0000230 0.0000484 0.0000905 0.0001536 - 0.1436591 0.0000000 0.0000000 0.0000001 0.0000004 0.0000014 0.0000039 0.0000089 0.0000177 0.0000314 0.0000510 0.0000000 0.0000000 0.0000002 0.0000009 0.0000036 0.0000106 0.0000260 0.0000543 0.0001009 0.0001706 - 0.1676023 0.0000000 0.0000000 0.0000001 0.0000005 0.0000017 0.0000046 0.0000104 0.0000202 0.0000354 0.0000569 0.0000000 0.0000000 0.0000002 0.0000011 0.0000041 0.0000120 0.0000289 0.0000601 0.0001110 0.0001868 - 0.1915455 0.0000000 0.0000000 0.0000001 0.0000006 0.0000021 0.0000055 0.0000120 0.0000231 0.0000399 0.0000633 0.0000000 0.0000000 0.0000003 0.0000013 0.0000046 0.0000133 0.0000319 0.0000659 0.0001210 0.0002027 - 0.2154887 0.0000000 0.0000000 0.0000002 0.0000008 0.0000025 0.0000065 0.0000140 0.0000264 0.0000449 0.0000705 0.0000000 0.0000000 0.0000003 0.0000014 0.0000052 0.0000148 0.0000350 0.0000717 0.0001310 0.0002183 - 0.2394319 0.0000000 0.0000000 0.0000002 0.0000010 0.0000031 0.0000077 0.0000162 0.0000300 0.0000504 0.0000783 0.0000000 0.0000001 0.0000003 0.0000016 0.0000058 0.0000163 0.0000383 0.0000777 0.0001410 0.0002340 - 0.2633751 0.0000000 0.0000001 0.0000003 0.0000012 0.0000037 0.0000090 0.0000187 0.0000342 0.0000566 0.0000869 0.0000000 0.0000001 0.0000004 0.0000018 0.0000065 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0.0003531 0.0005349 - 0.6225229 0.0000007 0.0000029 0.0000093 0.0000229 0.0000468 0.0000832 0.0001329 0.0001962 0.0002725 0.0003615 0.0000002 0.0000012 0.0000046 0.0000137 0.0000337 0.0000717 0.0001357 0.0002340 0.0003741 0.0005627 - 0.6464661 0.0000009 0.0000037 0.0000113 0.0000272 0.0000544 0.0000949 0.0001494 0.0002178 0.0002994 0.0003939 0.0000003 0.0000015 0.0000054 0.0000157 0.0000378 0.0000787 0.0001468 0.0002501 0.0003963 0.0005918 - 0.6704093 0.0000012 0.0000047 0.0000139 0.0000323 0.0000632 0.0001081 0.0001677 0.0002415 0.0003286 0.0004288 0.0000004 0.0000018 0.0000064 0.0000180 0.0000423 0.0000865 0.0001588 0.0002673 0.0004197 0.0006225 - 0.6943525 0.0000015 0.0000059 0.0000169 0.0000383 0.0000731 0.0001230 0.0001879 0.0002673 0.0003602 0.0004662 0.0000005 0.0000022 0.0000076 0.0000207 0.0000473 0.0000949 0.0001717 0.0002858 0.0004446 0.0006546 - 0.7182957 0.0000020 0.0000074 0.0000205 0.0000452 0.0000845 0.0001395 0.0002102 0.0002954 0.0003944 0.0005064 0.0000006 0.0000027 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-4.4956309151E-02 6.9955236037E+00 diff --git a/tests/files/tools/parsers/a2f/aiida.phdos b/tests/files/tools/parsers/a2f/aiida.phdos index 5a4216f..5dcc48a 100644 --- a/tests/files/tools/parsers/a2f/aiida.phdos +++ b/tests/files/tools/parsers/a2f/aiida.phdos @@ -1,501 +1,501 @@ w[meV] phdos[states/meV] for 10 smearing values - 0.0239432 0.0000005 0.0000025 0.0000086 0.0000222 0.0000468 0.0000853 0.0001392 0.0002090 0.0002942 0.0003936 - 0.0478864 0.0000007 0.0000032 0.0000106 0.0000265 0.0000546 0.0000976 0.0001569 0.0002325 0.0003238 0.0004293 - 0.0718296 0.0000009 0.0000041 0.0000130 0.0000316 0.0000636 0.0001115 0.0001765 0.0002583 0.0003559 0.0004678 - 0.0957728 0.0000012 0.0000052 0.0000159 0.0000375 0.0000739 0.0001271 0.0001982 0.0002864 0.0003907 0.0005091 - 0.1197159 0.0000016 0.0000066 0.0000194 0.0000445 0.0000856 0.0001446 0.0002221 0.0003172 0.0004283 0.0005535 - 0.1436591 0.0000021 0.0000083 0.0000236 0.0000526 0.0000989 0.0001642 0.0002486 0.0003508 0.0004690 0.0006010 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0.0000000 0.0000000 + 56.5939964 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 diff --git a/tests/files/tools/parsers/default/aiida.out b/tests/files/tools/parsers/default/aiida.out new file mode 100644 index 0000000..da0c5d0 --- /dev/null +++ b/tests/files/tools/parsers/default/aiida.out @@ -0,0 +1,391 @@ + + ``:oss/ + `.+s+. .+ys--yh+ `./ss+. + -sh//yy+` +yy +yy -+h+-oyy + -yh- .oyy/.-sh. .syo-.:sy- /yh + `.-.` `yh+ -oyyyo. `/syys: oys `.` + `/+ssys+-` `sh+ ` oys` .:osyo` + -yh- ./syyooyo` .sys+/oyo--yh/ + `yy+ .-:-. `-/+/:` -sh- + /yh. oys + ``..---hho---------` .---------..` `.-----.` -hd+---. + `./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:` + +sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy` + -yy/ /MMM+.`-+/``mMMy- `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs + -yy+` /MMMo:-mMM+`-oo/. mMMh: `dMMN/` dMMm:`dMMMMy..MMMo-.+yo` + .sys`/MMMMNNMMMs- mMMmyooooymMMNo: oMMM/sMMMMMM++MMN//oh: + `sh+/MMMhyyMMMs- `-` mMMMMMMMMMNmy+-` -MMMhMMMsmMMmdMMd/yy+ + `-/+++oyy-/MMM+.`/hh/.`mNm:` mMMd+/////:-.` NMMMMMd/:NMMMMMy:/yyo/:.` + +os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:` + syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo + /yh` :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:` .oyys:` .oyys:` +yh + -yh- ```````````````` ````````` `` `` oys + -+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd: + shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh` + + Lee, H., Poncé, S., Bushick, K., Hajinazar, S., Lafuente-Bartolome, J.,Leveillee, J., + Lian, C., Lihm, J., Macheda, F., Mori, H., Paudyal, H., Sio, W., Tiwari, S., + Zacharias, M., Zhang, X., Bonini, N., Kioupakis, E., Margine, E.R., and Giustino F., + npj Comput Mater 9, 156 (2023) + + + Program EPW v.6.0 starts on 17Jan2026 at 13:40:28 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 128 processors + + MPI processes distributed on 1 nodes + K-points division: npool = 128 + 241290 MiB available memory on the printing compute node when the environment starts + + Reading input from aiida.in + Title line not specified: using 'default'. + + Reading supplied temperature list. + + ------------------------------------------------------------------------ + RESTART - RESTART - RESTART - RESTART + Restart is done without reading PWSCF save file. + Be aware that some consistency checks are therefore not done. + ------------------------------------------------------------------------ + + + default + + bravais-lattice index = 0 + lattice parameter (a_0) = 0.0000 a.u. + unit-cell volume = 0.0000 (a.u.)^3 + number of atoms/cell = 0 + number of atomic types = 0 + kinetic-energy cut-off = 0.0000 Ry + charge density cut-off = 0.0000 Ry + Exchange-correlation= not set + ( -1 -1 -1 -1 -1 -1 -1) + + + celldm(1)= 0.00000 celldm(2)= 0.00000 celldm(3)= 0.00000 + celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 + + crystal axes: (cart. coord. in units of a_0) + a(1) = ( 0.0000 0.0000 0.0000 ) + a(2) = ( 0.0000 0.0000 0.0000 ) + a(3) = ( 0.0000 0.0000 0.0000 ) + + reciprocal axes: (cart. coord. in units 2 pi/a_0) + b(1) = ( 0.0000 0.0000 0.0000 ) + b(2) = ( 0.0000 0.0000 0.0000 ) + b(3) = ( 0.0000 0.0000 0.0000 ) + + + Atoms inside the unit cell: + + Cartesian axes + + site n. atom mass positions (a_0 units) + + + No symmetry! + + G cutoff = 0.0000 ( 0 G-vectors) FFT grid: ( 0, 0, 0) + number of k points= 0 + cart. coord. in units 2pi/a_0 + EPW : 0.01s CPU 0.02s WALL + + EPW : 0.01s CPU 0.02s WALL + + + ------------------------------------------------------------------- + Using aiida.ukk from disk + ------------------------------------------------------------------- + + HDF5 is NOT used in the current build. Exciton-phonon coupling calculations are disabled. + Symmetries of Bravais lattice: 48 + Symmetries of crystal: 24 + + Do not need to read .epb files; read .fmt files + + + Band disentanglement is used: nbndsub = 16 + Construct the Wigner-Seitz cell using Wannier centers and atomic positions + Number of WS vectors for electrons 149 + Number of WS vectors for phonons 35 + Number of WS vectors for electron-phonon 35 + Maximum number of cores for efficient parallelization 105 + + Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file + + + Finished reading Wann rep data from file + + =================================================================== + Memory usage: VmHWM = 51Mb + VmPeak = 1669Mb + =================================================================== + + Using uniform q-mesh: 18 18 18 + Size of q point mesh for interpolation: 5832 + Using uniform MP k-mesh: 18 18 18 + Size of k point mesh for interpolation: 335 + Max number of k points per pool: 3 + + Fermi energy coarse grid = 14.879474 eV + + Skipping 13 occupied bands: + + The Fermi level will be determined with 17.00000 electrons + + Fermi energy is calculated from the fine k-mesh: Ef = 14.902512 eV + + =================================================================== + + ibndmin = 7 ebndmin = 14.103 eV + ibndmax = 9 ebndmax = 15.287 eV + + + Number of ep-matrix elements per pool : 243 ~= 1.90 Kb (@ 8 bytes/ DP) + Number selected, total 100 100 + Number selected, total 200 200 + Number selected, total 300 300 + Number selected, total 400 400 + Number selected, total 500 500 + Number selected, total 600 600 + Number selected, total 700 700 + Number selected, total 800 800 + Number selected, total 900 900 + Number selected, total 1000 1000 + Number selected, total 1100 1100 + Number selected, total 1200 1200 + Number selected, total 1300 1300 + Number selected, total 1400 1400 + Number selected, total 1500 1500 + Number selected, total 1600 1600 + Number selected, total 1700 1700 + Number selected, total 1800 1800 + Number selected, total 1900 1900 + Number selected, total 2000 2000 + Number selected, total 2100 2100 + Number selected, total 2200 2200 + Number selected, total 2300 2300 + Number selected, total 2400 2400 + Number selected, total 2500 2500 + Number selected, total 2600 2600 + Number selected, total 2700 2700 + Number selected, total 2800 2800 + Number selected, total 2900 2900 + Number selected, total 3000 3000 + Number selected, total 3100 3100 + Number selected, total 3200 3200 + Number selected, total 3300 3300 + Number selected, total 3400 3400 + Number selected, total 3500 3500 + Number selected, total 3600 3600 + Number selected, total 3700 3700 + Number selected, total 3800 3800 + Number selected, total 3900 3900 + Number selected, total 4000 4000 + Number selected, total 4100 4100 + Number selected, total 4200 4200 + Number selected, total 4300 4300 + Number selected, total 4400 4400 + Number selected, total 4500 4500 + Number selected, total 4600 4600 + Number selected, total 4700 4700 + Number selected, total 4800 4800 + Number selected, total 4900 4900 + Number selected, total 5000 5000 + Number selected, total 5100 5100 + Number selected, total 5200 5200 + Number selected, total 5300 5300 + Number selected, total 5400 5400 + Number selected, total 5500 5500 + Number selected, total 5600 5600 + Number selected, total 5700 5700 + Number selected, total 5800 5800 + We only need to compute 5832 q-points + + + Nr. of irreducible k-points on the uniform grid: 335 + + + Finish mapping k+sign*q onto the fine irreducibe k-mesh and writing .ikmap file + + + Nr irreducible k-points within the Fermi shell = 332 out of 335 + + Progression iq (fine) = 100/ 5832 + Progression iq (fine) = 200/ 5832 + Progression iq (fine) = 300/ 5832 + Progression iq (fine) = 400/ 5832 + Progression iq (fine) = 500/ 5832 + Progression iq (fine) = 600/ 5832 + Progression iq (fine) = 700/ 5832 + Progression iq (fine) = 800/ 5832 + Progression iq (fine) = 900/ 5832 + Progression iq (fine) = 1000/ 5832 + Progression iq (fine) = 1100/ 5832 + Progression iq (fine) = 1200/ 5832 + Progression iq (fine) = 1300/ 5832 + Progression iq (fine) = 1400/ 5832 + Progression iq (fine) = 1500/ 5832 + Progression iq (fine) = 1600/ 5832 + Progression iq (fine) = 1700/ 5832 + Progression iq (fine) = 1800/ 5832 + Progression iq (fine) = 1900/ 5832 + Progression iq (fine) = 2000/ 5832 + Progression iq (fine) = 2100/ 5832 + Progression iq (fine) = 2200/ 5832 + Progression iq (fine) = 2300/ 5832 + Progression iq (fine) = 2400/ 5832 + Progression iq (fine) = 2500/ 5832 + Progression iq (fine) = 2600/ 5832 + Progression iq (fine) = 2700/ 5832 + Progression iq (fine) = 2800/ 5832 + Progression iq (fine) = 2900/ 5832 + Progression iq (fine) = 3000/ 5832 + Progression iq (fine) = 3100/ 5832 + Progression iq (fine) = 3200/ 5832 + Progression iq (fine) = 3300/ 5832 + Progression iq (fine) = 3400/ 5832 + Progression iq (fine) = 3500/ 5832 + Progression iq (fine) = 3600/ 5832 + Progression iq (fine) = 3700/ 5832 + Progression iq (fine) = 3800/ 5832 + Progression iq (fine) = 3900/ 5832 + Progression iq (fine) = 4000/ 5832 + Progression iq (fine) = 4100/ 5832 + Progression iq (fine) = 4200/ 5832 + Progression iq (fine) = 4300/ 5832 + Progression iq (fine) = 4400/ 5832 + Progression iq (fine) = 4500/ 5832 + Progression iq (fine) = 4600/ 5832 + Progression iq (fine) = 4700/ 5832 + Progression iq (fine) = 4800/ 5832 + Progression iq (fine) = 4900/ 5832 + Progression iq (fine) = 5000/ 5832 + Progression iq (fine) = 5100/ 5832 + Progression iq (fine) = 5200/ 5832 + Progression iq (fine) = 5300/ 5832 + Progression iq (fine) = 5400/ 5832 + Progression iq (fine) = 5500/ 5832 + Progression iq (fine) = 5600/ 5832 + Progression iq (fine) = 5700/ 5832 + Progression iq (fine) = 5800/ 5832 + Fermi level (eV) = 0.149025120573133D+02 + DOS(states/spin/eV/Unit Cell) = 0.190857404537746D+01 + Electron smearing (eV) = 0.500000000000000D-01 + Fermi window (eV) = 0.800000000000000D+00 + + Finish writing .ephmat files + + =================================================================== + Memory usage: VmHWM = 85Mb + VmPeak = 1700Mb + =================================================================== + + + Finish writing dos file aiida.dos + + + Finish writing phdos files aiida.phdos and aiida.phdos_proj + + + =================================================================== + Calculate Eliashberg spectral function + =================================================================== + + + Finish reading freq file + + Fermi level (eV) = 1.4902512057E+01 + DOS(states/spin/eV/Unit Cell) = 1.9085740454E+00 + Electron smearing (eV) = 5.0000000000E-02 + Fermi window (eV) = 8.0000000000E-01 + Nr irreducible k-points within the Fermi shell = 332 out of 335 + + 3 bands within the Fermi window + + + Finish reading egnv file + + + Max nr of q-points = 5817 + + + Finish reading ikmap files + + + Start reading .ephmat files + + + Finish reading .ephmat files + + a2f file is not found to estimate initial gap: calculating a2f files + + + Finish reading a2f file + + Electron-phonon coupling strength = 0.6953481 + + Estimated Tc using McMillan expression = 4.1595 K for muc = 0.1300 + + Estimated Tc using Allen-Dynes modified McMillan expression = 4.2946 K + + Estimated Tc using SISSO machine learning model = 4.1960 K + + Estimated w_log = 13.7115 meV + + Estimated BCS superconducting gap using McMillan Tc = 0.6309 meV + + + Unfolding on the coarse grid + elphon_wrap : 0.00s CPU 0.02s WALL ( 1 calls) + + INITIALIZATION: + + + + + Electron-Phonon interpolation + ep-interp : 307.56s CPU 490.36s WALL ( 5832 calls) + + wigner_seitz : 0.03s CPU 0.03s WALL ( 1 calls) + DynW2B : 0.18s CPU 0.25s WALL ( 11664 calls) + HamW2B : 6.82s CPU 7.18s WALL ( 35001 calls) + ephW2Bp : 200.58s CPU 324.22s WALL ( 5832 calls) + ephW2B : 36.92s CPU 37.46s WALL ( 17451 calls) + + ELIASHBERG : 50.76s CPU 51.22s WALL ( 1 calls) + + + Total program execution + EPW : 6m 3.45s CPU 9m 7.24s WALL + + % Copyright (C) 2016-2023 EPW-Collaboration + + =============================================================================== + Please consider citing the following papers. + + % Paper describing the method on which EPW relies + F. Giustino and M. L. Cohen and S. G. Louie, Phys. Rev. B 76, 165108 (2007) + + % Papers describing the EPW software + H. Lee et al., npj Comput. Mater. 9, 156 (2023) + S. Ponc\'e, E.R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016) + J. Noffsinger et al., Comput. Phys. Commun. 181, 2140 (2010) + + + % Since you used the [eliashberg] input, please consider also citing + E. R. Margine and F. Giustino, Phys. Rev. B 87, 024505 (2013) + + For your convenience, this information is also reported in the + functionality-dependent EPW.bib file. + =============================================================================== + diff --git a/tests/files/tools/parsers/lambda/aiida.lambda_FS b/tests/files/tools/parsers/lambda/aiida.lambda_FS new file mode 100644 index 0000000..69c9eb8 --- /dev/null +++ b/tests/files/tools/parsers/lambda/aiida.lambda_FS @@ -0,0 +1,4 @@ +# kx ky kz band Enk lambda +0.0 0.0 0.0 1 0.5 0.1 +0.1 0.0 0.0 1 0.6 0.2 +0.2 0.0 0.0 1 0.7 0.3 diff --git a/tests/files/tools/parsers/lambda/aiida.lambda_k_pairs b/tests/files/tools/parsers/lambda/aiida.lambda_k_pairs new file mode 100644 index 0000000..321e722 --- /dev/null +++ b/tests/files/tools/parsers/lambda/aiida.lambda_k_pairs @@ -0,0 +1,4 @@ +# lambda_nk rho +0.1 0.2 +0.3 0.4 +0.5 0.6 diff --git a/tests/tools/test_parsers.py b/tests/tools/test_parsers.py index 663a73b..955132f 100644 --- a/tests/tools/test_parsers.py +++ b/tests/tools/test_parsers.py @@ -143,4 +143,121 @@ def test_parse_epw_imag_aniso_gap0(files_path: Path, data_regression): data_regression.check(regression_data) +def test_parse_epw_a2f_proj(files_path: Path, data_regression): + """Parse an existing ``aiida.a2f_proj`` file.""" + # Use the a2f directory where we put the dummy a2f_proj + a2f_proj_path = files_path / "tools" / "parsers" / "a2f" / "aiida.a2f_proj" + content = a2f_proj_path.read_text() + + parsed = parsers.parse_epw_a2f_proj(content) + + assert "frequency" in parsed + assert "a2f_proj" in parsed + + regression_data = { + "frequency": parsed["frequency"].tolist(), + "a2f_proj": parsed["a2f_proj"].tolist(), + } + data_regression.check(regression_data) + + +def test_parse_epw_lambda_FS(files_path: Path, data_regression): + """Parse an existing ``aiida.lambda_FS`` file.""" + lambda_fs_path = files_path / "tools" / "parsers" / "lambda" / "aiida.lambda_FS" + content = lambda_fs_path.read_text() + + parsed = parsers.parse_epw_lambda_FS(content) + + for key in ("kpoints", "band", "Enk", "lambda"): + assert key in parsed + + regression_data = { + "kpoints": parsed["kpoints"].tolist(), + "band": parsed["band"].tolist(), + "Enk": parsed["Enk"].tolist(), + "lambda": parsed["lambda"].tolist(), + } + data_regression.check(regression_data) + + +def test_parse_epw_lambda_k_pairs(files_path: Path, data_regression): + """Parse an existing ``aiida.lambda_k_pairs`` file.""" + lambda_k_pairs_path = files_path / "tools" / "parsers" / "lambda" / "aiida.lambda_k_pairs" + content = lambda_k_pairs_path.read_text() + + parsed = parsers.parse_epw_lambda_k_pairs(content) + + assert "lambda_nk" in parsed + assert "rho" in parsed + + regression_data = { + "lambda_nk": parsed["lambda_nk"].tolist(), + "rho": parsed["rho"].tolist(), + } + data_regression.check(regression_data) + + +def test_parse_epw_stdout(files_path: Path, data_regression): + """Parse a fake ``stdout`` file.""" + stdout_path = files_path / "tools" / "parsers" / "default" / "aiida.out" + content = stdout_path.read_text() + + # Pass version explicitly as string + parsed = parsers.parse_epw_stdout(content, code_version="6.0") + + # Filter out potential erratic values or just dump everything if stable + data_regression.check(parsed) + + +def test_parse_epw_dos(files_path: Path, data_regression): + """Parse an existing ``aiida.dos`` file using the basic parser.""" + dos_path = files_path / "tools" / "parsers" / "a2f" / "aiida.dos" + content = dos_path.read_text() + + parsed = parsers.parse_epw_dos(content) + + assert "Energy" in parsed + assert "EDOS" in parsed + + regression_data = { + "Energy": parsed["Energy"].tolist()[:10], + "EDOS": parsed["EDOS"].tolist()[:10], + } + data_regression.check(regression_data) + + +def test_parse_epw_phdos(files_path: Path, data_regression): + """Parse an existing ``aiida.phdos`` file using the basic parser.""" + phdos_path = files_path / "tools" / "parsers" / "a2f" / "aiida.phdos" + content = phdos_path.read_text() + + parsed = parsers.parse_epw_phdos(content) + + assert "Frequency" in parsed + assert "PHDOS" in parsed + + regression_data = { + "Frequency": parsed["Frequency"].tolist()[:10], + "PHDOS": parsed["PHDOS"].tolist()[:10], + } + data_regression.check(regression_data) + + +def test_parse_epw_gap_function(files_path: Path, data_regression): + """Parse an existing gap function file.""" + # Re-using imag_iso file as a generic gap function file + gap_path = files_path / "tools" / "parsers" / "full_iso_eliashberg" / "aiida.imag_iso_003.00" + content = gap_path.read_text() + + # Skipping first row as it has comments usually or just headers + parsed = parsers.parse_epw_gap_function(content, skiprows=1) + + assert isinstance(parsed, numpy.ndarray) + + regression_data = { + "gap_function": parsed.tolist()[:10], + } + data_regression.check(regression_data) + + diff --git a/tests/tools/test_parsers/test_parse_epw_a2f.yml b/tests/tools/test_parsers/test_parse_epw_a2f.yml index 0fa67d8..17a4bf3 100644 --- a/tests/tools/test_parsers/test_parse_epw_a2f.yml +++ b/tests/tools/test_parsers/test_parse_epw_a2f.yml @@ -1,228 +1,228 @@ a2f: -- - 0.0 - - 0.0 - - 0.0 - - 1.0e-07 - - 5.0e-07 - - 1.6e-06 - - 4.1e-06 - - 8.8e-06 - - 1.68e-05 - - 2.9e-05 - - 0.0 - - 0.0 - - 0.0 - - 3.0e-07 - - 1.0e-06 - - 3.2e-06 - - 8.1e-06 - - 1.76e-05 - - 3.36e-05 - - 5.8e-05 -- - 0.0 - - 0.0 - - 0.0 - - 2.0e-07 - - 6.0e-07 - - 1.9e-06 - - 4.8e-06 - - 1.02e-05 - - 1.91e-05 - - 3.26e-05 - - 0.0 - - 0.0 - - 1.0e-07 - - 4.0e-07 - - 1.7e-06 - - 5.1e-06 - - 1.29e-05 - - 2.78e-05 - - 5.27e-05 - - 9.06e-05 -- - 0.0 - - 0.0 - - 0.0 - - 2.0e-07 - - 8.0e-07 - - 2.3e-06 - - 5.6e-06 - - 1.17e-05 - - 2.16e-05 - - 3.65e-05 - - 0.0 - - 0.0 - - 1.0e-07 - - 6.0e-07 - - 2.2e-06 - - 6.7e-06 - - 1.67e-05 - - 3.56e-05 - - 6.71e-05 - - 0.0001149 -- - 0.0 - - 0.0 - - 1.0e-07 - - 3.0e-07 - - 1.0e-06 - - 2.7e-06 - - 6.5e-06 - - 1.34e-05 - - 2.45e-05 - - 4.08e-05 - - 0.0 - - 0.0 - - 1.0e-07 - - 7.0e-07 - - 2.7e-06 - - 8.0e-06 - - 1.99e-05 - - 4.23e-05 - - 7.94e-05 - - 0.0001353 -- - 0.0 - - 0.0 - - 1.0e-07 - - 3.0e-07 - - 1.2e-06 - - 3.3e-06 - - 7.6e-06 - - 1.54e-05 - - 2.77e-05 - - 4.57e-05 - - 0.0 - - 0.0 - - 2.0e-07 - - 8.0e-07 - - 3.1e-06 - - 9.3e-06 - - 2.3e-05 - - 4.84e-05 - - 9.05e-05 - - 0.0001536 -- - 0.0 - - 0.0 - - 1.0e-07 - - 4.0e-07 - - 1.4e-06 - - 3.9e-06 - - 8.9e-06 - - 1.77e-05 - - 3.14e-05 - - 5.1e-05 - - 0.0 - - 0.0 - - 2.0e-07 - - 9.0e-07 - - 3.6e-06 - - 1.06e-05 - - 2.6e-05 - - 5.43e-05 - - 0.0001009 - - 0.0001706 -- - 0.0 - - 0.0 - - 1.0e-07 - - 5.0e-07 - - 1.7e-06 - - 4.6e-06 - - 1.04e-05 - - 2.02e-05 - - 3.54e-05 - - 5.69e-05 - - 0.0 - - 0.0 - - 2.0e-07 - - 1.1e-06 - - 4.1e-06 - - 1.2e-05 - - 2.89e-05 - - 6.01e-05 - - 0.000111 - - 0.0001868 -- - 0.0 - - 0.0 - - 1.0e-07 - - 6.0e-07 - - 2.1e-06 - - 5.5e-06 - - 1.2e-05 - - 2.31e-05 - - 3.99e-05 - - 6.33e-05 - - 0.0 - - 0.0 - - 3.0e-07 - - 1.3e-06 - - 4.6e-06 - - 1.33e-05 - - 3.19e-05 - - 6.59e-05 - - 0.000121 - - 0.0002027 -- - 0.0 - - 0.0 - - 2.0e-07 - - 8.0e-07 - - 2.5e-06 - - 6.5e-06 - - 1.4e-05 - - 2.64e-05 - - 4.49e-05 - - 7.05e-05 - - 0.0 - - 0.0 - - 3.0e-07 - - 1.4e-06 - - 5.2e-06 - - 1.48e-05 - - 3.5e-05 - - 7.17e-05 - - 0.000131 - - 0.0002183 -- - 0.0 - - 0.0 - - 2.0e-07 - - 1.0e-06 - - 3.1e-06 - - 7.7e-06 - - 1.62e-05 - - 3.0e-05 - - 5.04e-05 - - 7.83e-05 - - 0.0 - - 1.0e-07 - - 3.0e-07 - - 1.6e-06 - - 5.8e-06 - - 1.63e-05 - - 3.83e-05 - - 7.77e-05 - - 0.000141 - - 0.000234 +- - 2.6e-06 + - 3.42e-05 + - 0.000237 + - 0.0010553 + - 0.0034153 + - 0.0087286 + - 0.0186632 + - 0.0347896 + - 0.0582613 + - 0.0896336 + - 5.3e-06 + - 6.85e-05 + - 0.000474 + - 0.0021106 + - 0.0068306 + - 0.0174572 + - 0.0373264 + - 0.0695792 + - 0.1165225 + - 0.1792672 +- - 1.47e-05 + - 0.0001419 + - 0.0007829 + - 0.0029212 + - 0.0082169 + - 0.0187539 + - 0.0365532 + - 0.0631058 + - 0.0991022 + - 0.1443968 + - 2.0e-05 + - 0.0002104 + - 0.001257 + - 0.0050318 + - 0.0150476 + - 0.0362111 + - 0.0738796 + - 0.1326849 + - 0.2156248 + - 0.323664 +- - 7.44e-05 + - 0.0005406 + - 0.0024086 + - 0.0076103 + - 0.0187621 + - 0.0385 + - 0.0687835 + - 0.1104831 + - 0.1633284 + - 0.2261167 + - 6.96e-05 + - 0.0005708 + - 0.0028627 + - 0.0101053 + - 0.0275556 + - 0.0618777 + - 0.1197352 + - 0.2063403 + - 0.3245104 + - 0.4744085 +- - 0.0003387 + - 0.0018919 + - 0.0069006 + - 0.0186603 + - 0.0406584 + - 0.0755187 + - 0.1243552 + - 0.1866949 + - 0.2608064 + - 0.344192 + - 0.000239 + - 0.0015168 + - 0.006313 + - 0.0194355 + - 0.0478849 + - 0.0996371 + - 0.1819128 + - 0.2996878 + - 0.4549135 + - 0.6465045 +- - 0.0013915 + - 0.006083 + - 0.0184121 + - 0.0430624 + - 0.0836211 + - 0.141538 + - 0.2160067 + - 0.3044964 + - 0.4035135 + - 0.5092944 + - 0.0007955 + - 0.00395 + - 0.0136778 + - 0.0366604 + - 0.0813333 + - 0.1562523 + - 0.2683155 + - 0.4214864 + - 0.6163189 + - 0.8502223 +- - 0.0051605 + - 0.0179704 + - 0.0457525 + - 0.0935292 + - 0.1632222 + - 0.2534656 + - 0.3604933 + - 0.4793466 + - 0.604906 + - 0.7325651 + - 0.0025157 + - 0.0099401 + - 0.0289286 + - 0.0678368 + - 0.1357407 + - 0.2407408 + - 0.3884799 + - 0.5812686 + - 0.8179542 + - 1.0944106 +- - 0.0172744 + - 0.048777 + - 0.1058822 + - 0.1911905 + - 0.3023728 + - 0.4337059 + - 0.5780403 + - 0.7283524 + - 0.8786523 + - 1.0243418 + - 0.0074513 + - 0.0238764 + - 0.0591807 + - 0.1224627 + - 0.2221329 + - 0.3646568 + - 0.5536343 + - 0.7893692 + - 1.0689978 + - 1.3870797 +- - 0.0521924 + - 0.1216447 + - 0.2282072 + - 0.3678392 + - 0.5316298 + - 0.7090977 + - 0.890546 + - 1.0682361 + - 1.2366832 + - 1.3924563 + - 0.0204994 + - 0.0542876 + - 0.1162325 + - 0.2144225 + - 0.3550404 + - 0.5419312 + - 0.7762708 + - 1.0564283 + - 1.3781686 + - 1.7351938 +- - 0.1423333 + - 0.2787371 + - 0.4580747 + - 0.6660777 + - 0.8871212 + - 1.1077899 + - 1.3182608 + - 1.5123073 + - 1.6866692 + - 1.8402569 + - 0.052129 + - 0.1162292 + - 0.2180269 + - 0.3624397 + - 0.5521784 + - 0.7881067 + - 1.0692176 + - 1.3924966 + - 1.7529839 + - 2.1441398 +- - 0.3503518 + - 0.5868433 + - 0.8563415 + - 1.1351965 + - 1.4049781 + - 1.6537068 + - 1.8750241 + - 2.0667086 + - 2.2292368 + - 2.3646429 + - 0.1221993 + - 0.2335978 + - 0.3892952 + - 0.589479 + - 0.833174 + - 1.1188481 + - 1.4442225 + - 1.8058383 + - 2.1988313 + - 2.6170683 electron_smearing: 0.05 fermi_window: 0.8 frequency: -- 0.0239432 -- 0.0478864 -- 0.0718296 -- 0.0957728 -- 0.1197159 -- 0.1436591 -- 0.1676023 -- 0.1915455 -- 0.2154887 -- 0.2394319 +- 0.113188 +- 0.226376 +- 0.339564 +- 0.452752 +- 0.56594 +- 0.679128 +- 0.7923159 +- 0.9055039 +- 1.0186919 +- 1.1318799 lambda: -- 1.9917789 -- 1.9931545 -- 1.9946601 -- 1.9962906 -- 1.9980409 -- 1.9999064 -- 2.0018842 -- 2.0039728 -- 2.0061727 -- 2.008486 +- 13.3160792 +- 13.3999136 +- 13.4974909 +- 13.6118064 +- 13.7465121 +- 13.9052105 +- 14.0904767 +- 14.3030455 +- 14.5414681 +- 14.8022761 phonon_smearing: - 0.5 - 0.55 @@ -234,4 +234,4 @@ phonon_smearing: - 0.85 - 0.9 - 0.95 -summed_elph_coupling: 1.9853134 +summed_elph_coupling: 12.9654552 diff --git a/tests/tools/test_parsers/test_parse_epw_a2f_proj.yml b/tests/tools/test_parsers/test_parse_epw_a2f_proj.yml new file mode 100644 index 0000000..4b7db0b --- /dev/null +++ b/tests/tools/test_parsers/test_parse_epw_a2f_proj.yml @@ -0,0 +1,16002 @@ +a2f_proj: +- - 2.6e-06 + - 1.3e-06 + - 1.3e-06 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 +- - 1.47e-05 + - 7.4e-06 + - 7.4e-06 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 +- - 7.44e-05 + - 3.71e-05 + - 3.73e-05 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 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55.8016804 +- 55.9148684 +- 56.0280564 +- 56.1412444 +- 56.2544324 +- 56.3676204 +- 56.4808084 +- 56.5939964 diff --git a/tests/tools/test_parsers/test_parse_epw_dos.yml b/tests/tools/test_parsers/test_parse_epw_dos.yml new file mode 100644 index 0000000..10fcf92 --- /dev/null +++ b/tests/tools/test_parsers/test_parse_epw_dos.yml @@ -0,0 +1,22 @@ +EDOS: +- -0.19752107389 +- -0.13341919916 +- -0.077426717016 +- -0.039656719619 +- -0.018363154904 +- -0.0084110119324 +- -0.0058618108828 +- -0.0099384483956 +- -0.024153397372 +- -0.057416274808 +Energy: +- 15.309509928 +- 15.319509928 +- 15.329509928 +- 15.339509928 +- 15.349509928 +- 15.359509928 +- 15.369509928 +- 15.379509928 +- 15.389509928 +- 15.399509928 diff --git a/tests/tools/test_parsers/test_parse_epw_eldos.yml b/tests/tools/test_parsers/test_parse_epw_eldos.yml index 76f94ac..0f57a35 100644 --- a/tests/tools/test_parsers/test_parse_epw_eldos.yml +++ b/tests/tools/test_parsers/test_parse_epw_eldos.yml @@ -1,33 +1,33 @@ edos: -- 0.013186993874 -- 0.014954495373 -- 0.067152740988 -- 0.15340603019 -- 0.24754162324 -- 0.32171840538 -- 0.35969785316 -- 0.37005583526 -- 0.39029439507 -- 0.47513957083 +- -0.19752107389 +- -0.13341919916 +- -0.077426717016 +- -0.039656719619 +- -0.018363154904 +- -0.0084110119324 +- -0.0058618108828 +- -0.0099384483956 +- -0.024153397372 +- -0.057416274808 energy: -- 10.871190406 -- 10.881190406 -- 10.891190406 -- 10.901190406 -- 10.911190406 -- 10.921190406 -- 10.931190406 -- 10.941190406 -- 10.951190406 -- 10.961190406 +- 15.309509928 +- 15.319509928 +- 15.329509928 +- 15.339509928 +- 15.349509928 +- 15.359509928 +- 15.369509928 +- 15.379509928 +- 15.389509928 +- 15.399509928 integrated_dos: -- 0.00013186993874 -- 0.00028141489247 -- 0.00095294230235 -- 0.0024870026043 -- 0.0049624188367 -- 0.0081796028905 -- 0.011776581422 -- 0.015477139775 -- 0.019380083725 -- 0.024131479434 +- -0.0019752107389 +- -0.0033094027304 +- -0.0040836699006 +- -0.0044802370968 +- -0.0046638686458 +- -0.0047479787651 +- -0.004806596874 +- -0.0049059813579 +- -0.0051475153317 +- -0.0057216780797 diff --git a/tests/tools/test_parsers/test_parse_epw_gap_function.yml b/tests/tools/test_parsers/test_parse_epw_gap_function.yml new file mode 100644 index 0000000..d88b4d5 --- /dev/null +++ b/tests/tools/test_parsers/test_parse_epw_gap_function.yml @@ -0,0 +1,31 @@ +gap_function: +- - 0.0008121645261 + - 2.7241458001 + - 0.0028019489018 +- - 0.0024364935783 + - 2.6830079327 + - 0.002726264343 +- - 0.0040608226305 + - 2.6105691526 + - 0.0025875737446 +- - 0.0056851516827 + - 2.5201810565 + - 0.0024048974168 +- - 0.0073094807349 + - 2.4231963493 + - 0.0021969704459 +- - 0.0089338097871 + - 2.3271383661 + - 0.0019789286413 +- - 0.010558138839 + - 2.2361803417 + - 0.0017616400827 +- - 0.012182467891 + - 2.1522218001 + - 0.0015522481507 +- - 0.013806796944 + - 2.0758141601 + - 0.0013550376612 +- - 0.015431125996 + - 2.0067856243 + - 0.00117225087 diff --git a/tests/tools/test_parsers/test_parse_epw_lambda_FS.yml b/tests/tools/test_parsers/test_parse_epw_lambda_FS.yml new file mode 100644 index 0000000..ba09274 --- /dev/null +++ b/tests/tools/test_parsers/test_parse_epw_lambda_FS.yml @@ -0,0 +1,22 @@ +Enk: +- 0.5 +- 0.6 +- 0.7 +band: +- 1.0 +- 1.0 +- 1.0 +kpoints: +- - 0.0 + - 0.0 + - 0.0 +- - 0.1 + - 0.0 + - 0.0 +- - 0.2 + - 0.0 + - 0.0 +lambda: +- 0.1 +- 0.2 +- 0.3 diff --git a/tests/tools/test_parsers/test_parse_epw_lambda_k_pairs.yml b/tests/tools/test_parsers/test_parse_epw_lambda_k_pairs.yml new file mode 100644 index 0000000..b9a2afa --- /dev/null +++ b/tests/tools/test_parsers/test_parse_epw_lambda_k_pairs.yml @@ -0,0 +1,8 @@ +lambda_nk: +- 0.1 +- 0.3 +- 0.5 +rho: +- 0.2 +- 0.4 +- 0.6 diff --git a/tests/tools/test_parsers/test_parse_epw_phdos.yml b/tests/tools/test_parsers/test_parse_epw_phdos.yml index 14ecd92..3d7225c 100644 --- a/tests/tools/test_parsers/test_parse_epw_phdos.yml +++ b/tests/tools/test_parsers/test_parse_epw_phdos.yml @@ -1,112 +1,112 @@ -frequency: -- 0.0239432 -- 0.0478864 -- 0.0718296 -- 0.0957728 -- 0.1197159 -- 0.1436591 -- 0.1676023 -- 0.1915455 -- 0.2154887 -- 0.2394319 -phdos: -- - 5.0e-07 - - 2.5e-06 - - 8.6e-06 - - 2.22e-05 - - 4.68e-05 - - 8.53e-05 - - 0.0001392 - - 0.000209 - - 0.0002942 - - 0.0003936 -- - 7.0e-07 - - 3.2e-06 - - 1.06e-05 - - 2.65e-05 - - 5.46e-05 - - 9.76e-05 - - 0.0001569 - - 0.0002325 - - 0.0003238 - - 0.0004293 -- - 9.0e-07 - - 4.1e-06 - - 1.3e-05 - - 3.16e-05 - - 6.36e-05 - - 0.0001115 - - 0.0001765 - - 0.0002583 - - 0.0003559 - - 0.0004678 -- - 1.2e-06 - - 5.2e-06 - - 1.59e-05 - - 3.75e-05 - - 7.39e-05 - - 0.0001271 - - 0.0001982 - - 0.0002864 - - 0.0003907 - - 0.0005091 -- - 1.6e-06 - - 6.6e-06 - - 1.94e-05 - - 4.45e-05 - - 8.56e-05 - - 0.0001446 - - 0.0002221 - - 0.0003172 - - 0.0004283 - - 0.0005535 -- - 2.1e-06 - - 8.3e-06 - - 2.36e-05 - - 5.26e-05 - - 9.89e-05 - - 0.0001642 - - 0.0002486 - - 0.0003508 - - 0.000469 - - 0.000601 -- - 2.8e-06 - - 1.05e-05 - - 2.86e-05 - - 6.21e-05 - - 0.0001141 - - 0.0001861 - - 0.0002777 - - 0.0003873 - - 0.0005128 - - 0.0006519 -- - 3.6e-06 - - 1.31e-05 - - 3.46e-05 - - 7.3e-05 - - 0.0001313 - - 0.0002105 - - 0.0003098 - - 0.0004271 - - 0.0005601 - - 0.0007062 -- - 4.7e-06 - - 1.64e-05 - - 4.17e-05 - - 8.56e-05 - - 0.0001508 - - 0.0002377 - - 0.0003449 - - 0.0004702 - - 0.0006109 - - 0.0007643 -- - 6.2e-06 - - 2.04e-05 - - 5.01e-05 - - 0.0001001 - - 0.0001728 - - 0.0002678 - - 0.0003834 - - 0.0005169 - - 0.0006654 - - 0.0008262 +Frequency: +- 0.113188 +- 0.226376 +- 0.339564 +- 0.452752 +- 0.56594 +- 0.679128 +- 0.7923159 +- 0.9055039 +- 1.0186919 +- 1.1318799 +PHDOS: +- - 0.0027958 + - 0.0050272 + - 0.0077651 + - 0.0108211 + - 0.0140599 + - 0.0174198 + - 0.0208967 + - 0.0245166 + - 0.0283117 + - 0.0323062 +- - 0.0065134 + - 0.0101248 + - 0.0140217 + - 0.0179894 + - 0.0219483 + - 0.0259155 + - 0.0299536 + - 0.034129 + - 0.0384905 + - 0.0430623 +- - 0.0137024 + - 0.0187589 + - 0.0236407 + - 0.0282685 + - 0.0327195 + - 0.0371306 + - 0.0416307 + - 0.0463092 + - 0.0512105 + - 0.0563417 +- - 0.0260418 + - 0.0320051 + - 0.0372779 + - 0.0420831 + - 0.0467018 + - 0.0513695 + - 0.0562371 + - 0.0613733 + - 0.0667861 + - 0.0724473 +- - 0.0447566 + - 0.0503761 + - 0.055126 + - 0.0595493 + - 0.0640475 + - 0.0688498 + - 0.0740428 + - 0.0796179 + - 0.0855167 + - 0.0916634 +- - 0.0696976 + - 0.0733928 + - 0.0767814 + - 0.0804788 + - 0.0847789 + - 0.0897442 + - 0.0953033 + - 0.101328 + - 0.1076817 + - 0.1142444 +- - 0.0987445 + - 0.0995459 + - 0.1014039 + - 0.1045568 + - 0.1089199 + - 0.1142563 + - 0.1202924 + - 0.1267816 + - 0.1335301 + - 0.1403979 +- - 0.1283068 + - 0.1269382 + - 0.1282282 + - 0.1316701 + - 0.1366722 + - 0.1426963 + - 0.1493186 + - 0.1562381 + - 0.1632589 + - 0.170261 +- - 0.1552739 + - 0.1545478 + - 0.1572736 + - 0.162251 + - 0.1685465 + - 0.1755038 + - 0.1827032 + - 0.1899025 + - 0.1969773 + - 0.2038711 +- - 0.1797053 + - 0.1835288 + - 0.1898742 + - 0.1974222 + - 0.2053429 + - 0.2131741 + - 0.2207021 + - 0.2278614 + - 0.2346604 + - 0.2411325 diff --git a/tests/tools/test_parsers/test_parse_epw_stdout.yml b/tests/tools/test_parsers/test_parse_epw_stdout.yml new file mode 100644 index 0000000..997c722 --- /dev/null +++ b/tests/tools/test_parsers/test_parse_epw_stdout.yml @@ -0,0 +1,27 @@ +Allen_Dynes_Tc: 4.2946 +BCS_gap: 0.6309 +DOS: 1.9085740454 +McMillan_Tc: 4.1595 +SISSO_Tc: 4.196 +ebndmax: 15.287 +ebndmin: 14.103 +electron_smearing: 0.05 +fermi_energy_coarse: 14.879474 +fermi_energy_fine: 14.902512 +fermi_level: 14.902512057 +fermi_window: 0.8 +fine_q_mesh: +- 18 +- 18 +- 18 +ibndmax: 9 +ibndmin: 7 +lambda: 0.6953481 +max_cores_parallelization: 105 +muc: 0.13 +nbnd_skip: 13 +nbndsub: 16 +w_log: 13.7115 +ws_vectors_electron_phonon: 35 +ws_vectors_electrons: 149 +ws_vectors_phonons: 35