PhCalculation: add symmetry related exit codes

Fixes aiidateam#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
ibrav, instead of the general ibrav=0. This cannot be handled though,
as it would require to re-run the pw.x code.

src/aiida_quantumespresso/calculations/ph.py

@@ -72,6 +72,11 @@ 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 correct ibrav.')
+        spec.exit_code(361, 'ERROR_WRONG_REPRESENTATION',
+            message=('The representation found seems to be wrong according to the detected symmetries. '
+                     'Try using the correct ibrav.'))
 
         # Significant errors but calculation can be used to restart
         spec.exit_code(400, 'ERROR_OUT_OF_WALLTIME',

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):

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 ...

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 ...

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