From 5a6529f46fa3519f006527c02db3a065f6e5ebaa Mon Sep 17 00:00:00 2001 From: Lorenzo <79980269+bastonero@users.noreply.github.com> Date: Wed, 27 Mar 2024 15:52:31 +0100 Subject: [PATCH] `PhCalculation`: add symmetry related exit codes Fixes #1001 Some symmetry errors that ph.x can stop with are added. They are related to how the PHonon code handles internally symmetry, which unfortunately is slightly different from the PW code, which is used as a necessary previous step to run ph.x. This is generally due to some interal hard-coded thresholds. The solution is generally to run pw.x by specifying the lattice specific ibrav, instead of the more general ibrav=0. This cannot be handled though, as it would require to re-run the pw.x code. Co-authored-by: Marnik Bercx --- src/aiida_quantumespresso/calculations/ph.py | 6 ++ src/aiida_quantumespresso/parsers/ph.py | 2 + .../DYN_MAT/.gitignore | 0 .../ph/failed_incompatible_fft/aiida.out | 95 +++++++++++++++++++ .../DYN_MAT/.gitignore | 0 .../ph/failed_wrong_representation/aiida.out | 95 +++++++++++++++++++ tests/parsers/test_ph.py | 32 ++++++- 7 files changed, 229 insertions(+), 1 deletion(-) create mode 100644 tests/parsers/fixtures/ph/failed_incompatible_fft/DYN_MAT/.gitignore create mode 100644 tests/parsers/fixtures/ph/failed_incompatible_fft/aiida.out create mode 100644 tests/parsers/fixtures/ph/failed_wrong_representation/DYN_MAT/.gitignore create mode 100644 tests/parsers/fixtures/ph/failed_wrong_representation/aiida.out diff --git a/src/aiida_quantumespresso/calculations/ph.py b/src/aiida_quantumespresso/calculations/ph.py index 356580cd8..114a191b1 100644 --- a/src/aiida_quantumespresso/calculations/ph.py +++ b/src/aiida_quantumespresso/calculations/ph.py @@ -72,6 +72,12 @@ def define(cls, spec): message='The stdout output file was incomplete probably because the calculation got interrupted.') spec.exit_code(350, 'ERROR_UNEXPECTED_PARSER_EXCEPTION', message='The parser raised an unexpected exception: {exception}') + spec.exit_code(360, 'ERROR_INCOMPATIBLE_FFT_GRID', + message='The FFT grid is incompatible with the detected symmetries. Try using the lattice-specific ' + '`ibrav` != 0 in the parent `pw.x` calculation.') + spec.exit_code(361, 'ERROR_WRONG_REPRESENTATION', + message=('The representation found seems to be wrong according to the detected symmetries. ' + 'Try using the lattice-specific `ibrav` != 0 in the parent `pw.x` calculation.')) # Significant errors but calculation can be used to restart spec.exit_code(400, 'ERROR_OUT_OF_WALLTIME', diff --git a/src/aiida_quantumespresso/parsers/ph.py b/src/aiida_quantumespresso/parsers/ph.py index 8f3946e30..636b3695b 100644 --- a/src/aiida_quantumespresso/parsers/ph.py +++ b/src/aiida_quantumespresso/parsers/ph.py @@ -18,6 +18,8 @@ class PhParser(BaseParser): class_error_map = { 'No convergence has been achieved': 'ERROR_CONVERGENCE_NOT_REACHED', 'problems computing cholesky': 'ERROR_COMPUTING_CHOLESKY', + 'FFT grid incompatible with symmetry': 'ERROR_INCOMPATIBLE_FFT_GRID', + 'wrong representation': 'ERROR_WRONG_REPRESENTATION', } def parse(self, **kwargs): diff --git a/tests/parsers/fixtures/ph/failed_incompatible_fft/DYN_MAT/.gitignore b/tests/parsers/fixtures/ph/failed_incompatible_fft/DYN_MAT/.gitignore new file mode 100644 index 000000000..e69de29bb diff --git a/tests/parsers/fixtures/ph/failed_incompatible_fft/aiida.out b/tests/parsers/fixtures/ph/failed_incompatible_fft/aiida.out new file mode 100644 index 000000000..e94c4a4c8 --- /dev/null +++ b/tests/parsers/fixtures/ph/failed_incompatible_fft/aiida.out @@ -0,0 +1,95 @@ + + Program PHONON v.6.3MaX starts on 9Aug2019 at 12:13:51 + + 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); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + *** WARNING: using old-style file format, will disappear from next version *** + + Serial version + Title line not specified: using 'default'. + Message from routine phq_readin: + iverbosity is obsolete, use "verbosity" instead + + Reading data from directory: + ./out/aiida.save + Message from routine volume: + axis vectors are left-handed + + IMPORTANT: XC functional enforced from input : + Exchange-correlation = PBE ( 1 4 3 4 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 859 433 127 16889 5985 965 + + 3 / 3 q-points for this run, from 1 to 3: + N xq(1) xq(2) xq(3) + 1 0.000000000 0.000000000 0.000000000 + 2 0.353553391 -0.353553391 -0.353553391 + 3 0.000000000 0.000000000 -0.707106781 + + + Calculation of q = 0.0000000 0.0000000 0.0000000 + + Restart in Phonon calculation + + + + bravais-lattice index = 0 + lattice parameter (alat) = 7.2558 a.u. + unit-cell volume = 270.1072 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + kinetic-energy cut-off = 30.0000 Ry + charge density cut-off = 240.0000 Ry + convergence threshold = 1.0E-12 + beta = 0.7000 + number of iterations used = 4 + Exchange-correlation = PBE ( 1 4 3 4 0 0) + + + celldm(1)= 7.25577 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 alat) + a(1) = ( 0.7071 0.7071 0.0000 ) + a(2) = ( 0.7071 0.0000 0.7071 ) + a(3) = ( 0.0000 0.7071 0.7071 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.7071 0.7071 -0.7071 ) + b(2) = ( 0.7071 -0.7071 0.7071 ) + b(3) = ( -0.7071 0.7071 0.7071 ) + + + Atoms inside the unit cell: + + Cartesian axes + + site n. atom mass positions (alat units) + 1 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 ) + 2 Si 28.0855 tau( 2) = ( 0.35355 0.35355 0.35355 ) + + Computing dynamical matrix for + q = ( 0.0000000 0.0000000 0.0000000 ) + + 49 Sym.Ops. (with q -> -q+G ) + + s frac. trans. + + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Error in routine phq_setup (1): + FFT grid incompatible with symmetry + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + stopping ... diff --git a/tests/parsers/fixtures/ph/failed_wrong_representation/DYN_MAT/.gitignore b/tests/parsers/fixtures/ph/failed_wrong_representation/DYN_MAT/.gitignore new file mode 100644 index 000000000..e69de29bb diff --git a/tests/parsers/fixtures/ph/failed_wrong_representation/aiida.out b/tests/parsers/fixtures/ph/failed_wrong_representation/aiida.out new file mode 100644 index 000000000..f349cd7b7 --- /dev/null +++ b/tests/parsers/fixtures/ph/failed_wrong_representation/aiida.out @@ -0,0 +1,95 @@ + + Program PHONON v.6.3MaX starts on 9Aug2019 at 12:13:51 + + 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); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + *** WARNING: using old-style file format, will disappear from next version *** + + Serial version + Title line not specified: using 'default'. + Message from routine phq_readin: + iverbosity is obsolete, use "verbosity" instead + + Reading data from directory: + ./out/aiida.save + Message from routine volume: + axis vectors are left-handed + + IMPORTANT: XC functional enforced from input : + Exchange-correlation = PBE ( 1 4 3 4 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 859 433 127 16889 5985 965 + + 3 / 3 q-points for this run, from 1 to 3: + N xq(1) xq(2) xq(3) + 1 0.000000000 0.000000000 0.000000000 + 2 0.353553391 -0.353553391 -0.353553391 + 3 0.000000000 0.000000000 -0.707106781 + + + Calculation of q = 0.0000000 0.0000000 0.0000000 + + Restart in Phonon calculation + + + + bravais-lattice index = 0 + lattice parameter (alat) = 7.2558 a.u. + unit-cell volume = 270.1072 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + kinetic-energy cut-off = 30.0000 Ry + charge density cut-off = 240.0000 Ry + convergence threshold = 1.0E-12 + beta = 0.7000 + number of iterations used = 4 + Exchange-correlation = PBE ( 1 4 3 4 0 0) + + + celldm(1)= 7.25577 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 alat) + a(1) = ( 0.7071 0.7071 0.0000 ) + a(2) = ( 0.7071 0.0000 0.7071 ) + a(3) = ( 0.0000 0.7071 0.7071 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.7071 0.7071 -0.7071 ) + b(2) = ( 0.7071 -0.7071 0.7071 ) + b(3) = ( -0.7071 0.7071 0.7071 ) + + + Atoms inside the unit cell: + + Cartesian axes + + site n. atom mass positions (alat units) + 1 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 ) + 2 Si 28.0855 tau( 2) = ( 0.35355 0.35355 0.35355 ) + + Computing dynamical matrix for + q = ( 0.0000000 0.0000000 0.0000000 ) + + 49 Sym.Ops. (with q -> -q+G ) + + s frac. trans. + + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Error in routine set_irr_sym_new (311): + wrong representation + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + stopping ... diff --git a/tests/parsers/test_ph.py b/tests/parsers/test_ph.py index 25a5a64fc..49d4a9a40 100644 --- a/tests/parsers/test_ph.py +++ b/tests/parsers/test_ph.py @@ -61,7 +61,7 @@ def test_ph_out_of_walltime(fixture_localhost, generate_calc_job_node, generate_ data_regression.check(results['output_parameters'].get_dict()) -def test_pw_failed_computing_cholesky(fixture_localhost, generate_calc_job_node, generate_parser): +def test_ph_failed_computing_cholesky(fixture_localhost, generate_calc_job_node, generate_parser): """Test the parsing of a calculation that failed during cholesky factorization. In this test the stdout is incomplete, and the XML is missing completely. The stdout contains @@ -78,3 +78,33 @@ def test_pw_failed_computing_cholesky(fixture_localhost, generate_calc_job_node, assert calcfunction.is_finished, calcfunction.exception assert calcfunction.is_failed, calcfunction.exit_status assert calcfunction.exit_status == node.process_class.exit_codes.ERROR_COMPUTING_CHOLESKY.status + + +def test_ph_failed_incompatible_fft(fixture_localhost, generate_calc_job_node, generate_parser): + """Test the parsing of a calculation that failed finding an incompatible FFT grid.""" + name = 'failed_incompatible_fft' + entry_point_calc_job = 'quantumespresso.ph' + entry_point_parser = 'quantumespresso.ph' + + node = generate_calc_job_node(entry_point_calc_job, fixture_localhost, name, generate_inputs()) + parser = generate_parser(entry_point_parser) + _, calcfunction = parser.parse_from_node(node, store_provenance=False) + + assert calcfunction.is_finished, calcfunction.exception + assert calcfunction.is_failed, calcfunction.exit_status + assert calcfunction.exit_status == node.process_class.exit_codes.ERROR_INCOMPATIBLE_FFT_GRID.status + + +def test_ph_failed_wrong_representation(fixture_localhost, generate_calc_job_node, generate_parser): + """Test the parsing of a calculation that failed finding a wrong representation.""" + name = 'failed_wrong_representation' + entry_point_calc_job = 'quantumespresso.ph' + entry_point_parser = 'quantumespresso.ph' + + node = generate_calc_job_node(entry_point_calc_job, fixture_localhost, name, generate_inputs()) + parser = generate_parser(entry_point_parser) + _, calcfunction = parser.parse_from_node(node, store_provenance=False) + + assert calcfunction.is_finished, calcfunction.exception + assert calcfunction.is_failed, calcfunction.exit_status + assert calcfunction.exit_status == node.process_class.exit_codes.ERROR_WRONG_REPRESENTATION.status