Commit 558e3d3f authored by temok-mx's avatar temok-mx
Browse files

Further updates related to gitlab bug #269

parent 5b601b99
......@@ -143,6 +143,7 @@ class ParserQuantumEspresso():
name='root',
weak=True,
startReStr="",
sections=['section_run'],
subMatchers=[
SM(name='ktab_cIgn', coverageIgnore=True,
# early output seen in benchmark.out.v5.3.0.inp\=vdw1.in.1452257026
......@@ -160,10 +161,10 @@ class ParserQuantumEspresso():
# older espresso has just "..." and date on new line
r"(?:\s*\.\.\.)\s*$)"
),
startReAction = lambda backend, groups: self.on_starts_job(backend),
adHoc = self.adHoc_suicide_qe_program_name,
fixedStartValues={'program_name': 'Quantum Espresso',
'program_basis_set_type': 'plane waves'},
sections=['section_run'],
subMatchers=([
# older espresso versions have start date on separate line
SM(name='run_date',
......
......@@ -859,8 +859,6 @@ EXCHANGE_GRADIENT_CORRECTION = [
},
},
# New additions for qe-v6.5.0: igcx=[29..42]
# FIXME: bare bones. Check if needs formulae for 'exx', or 'xc_terms_remove'
# - - - - - -
# igcx: 29. The ingredient 'vdW-DF-cx' is documented in the nomad-meta-info, where it
# has the name 'vdw_c_df_cx'
......@@ -921,7 +919,7 @@ EXCHANGE_GRADIENT_CORRECTION = [
'x_qe_xc_igcx': 31,
},
},
#
# - - - - - -
{
'xc_terms': [{
'XC_functional_name': "GGA_X_RESERVED",
......@@ -1320,9 +1318,14 @@ META_GGA = [
# imeta = [4,5,6] are new espresso-6.5.0/Modules/funct.f90
{
'xc_terms': [{
'XC_functional_name': "MGGA_X_?",
'XC_functional_name': "MGGA_X_TPSS",
}, {
'XC_functional_name': "MGGA_C_TPSS",
}],
'xc_terms_remove': [{
'XC_functional_name': 'LDA_X',
}, {
'XC_functional_name': "MGGA_C_?",
'XC_functional_name': 'LDA_C_PW',
}],
'xc_section_method': {
'x_qe_xc_imeta_name': "+meta",
......
......@@ -656,10 +656,23 @@ class QuantumEspressoParserPWSCF(QeC.ParserQuantumEspresso):
self.sectionIdx['section_system'] = gIndex
self.section['section_system'] = section
def onOpen_section_run(
self, backend, gIndex, section):
def on_starts_job(
self, backend):
"""trigger called when section_single_configuration_calculation
is closed"""
frames = self.tmp.get('frames', None)
if frames:
sampling_method_gIndex = backend.openSection('section_sampling_method')
backend.addValue('sampling_method', QE_MD_RELAX_SAMPLING_METHOD[self.tmp['md_relax']])
backend.closeSection('section_sampling_method', sampling_method_gIndex)
frame_sequence_gIndex = backend.openSection('section_frame_sequence')
backend.addValue('frame_sequence_to_sampling_ref', sampling_method_gIndex)
backend.addArrayValues('frame_sequence_local_frames_ref', np.array(self.tmp['frames']))
backend.closeSection('section_frame_sequence', frame_sequence_gIndex)
self.initialize_values()
self.tmp.pop('x_qe_t_profile_caller', None)
self.tmp.pop('x_qe_t_profile_category', None)
# manually open header sections, closed at the beginning of scf
......
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