From 1070a2d1ce7c9535f8bbe5c99a3d1ab0a5ac21fd Mon Sep 17 00:00:00 2001
From: Lauri Himanen <lauri.himanen@aalto.fi>
Date: Mon, 13 Jun 2016 19:00:55 +0300
Subject: [PATCH] Now more method related data is parsed.
---
.../versions/cp2k262/commonmatcher.py | 25 +++++++++++++------
.../versions/cp2k262/inputparser.py | 5 ++++
test/unittests/cp2k_2.6.2/run_tests.py | 12 +++++++++
3 files changed, 35 insertions(+), 7 deletions(-)
diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
index c24ccdd..3639dac 100644
--- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
+++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
@@ -37,6 +37,7 @@ class CommonMatcher(object):
'section_XC_functionals': CachingLevel.ForwardAndCache,
'self_interaction_correction_method': CachingLevel.Cache,
'x_cp2k_section_programinformation': CachingLevel.ForwardAndCache,
+ 'x_cp2k_section_quickstep_settings': CachingLevel.ForwardAndCache,
}
#=======================================================================
@@ -189,11 +190,14 @@ class CommonMatcher(object):
def quickstep_header(self):
return SM( " *******************************************************************************".replace("*", "\*"),
forwardMatch=True,
+ sections=["x_cp2k_section_quickstep_settings"],
subMatchers=[
SM( " DFT\|",
forwardMatch=True,
subMatchers=[
+ SM( " DFT\| Spin restricted Kohn-Sham (RKS) calculation\s+(?P<x_cp2k_spin_restriction>{})".format(self.regex_word)),
SM( " DFT\| Multiplicity\s+(?P<spin_target_multiplicity>{})".format(self.regex_i)),
+ SM( " DFT\| Number of spin states\s+(?P<number_of_spin_channels>{})".format(self.regex_i)),
SM( " DFT\| Charge\s+(?P<total_charge>{})".format(self.regex_i)),
SM( " DFT\| Self-interaction correction \(SIC\)\s+(?P<self_interaction_correction_method>[^\n]+)"),
],
@@ -231,6 +235,16 @@ class CommonMatcher(object):
otherMetaInfo=["atom_labels", "atom_positions"]
)
]
+ ),
+ SM( " SCF PARAMETERS",
+ forwardMatch=True,
+ subMatchers=[
+ SM( " SCF PARAMETERS Density guess:\s+{}".format(self.regex_eol)),
+ SM( " max_scf:\s+(?P<scf_max_iteration>{})".format(self.regex_i)),
+ SM( " max_scf_history:\s+{}".format(self.regex_i)),
+ SM( " max_diis:\s+{}".format(self.regex_i)),
+ SM( " eps_scf:\s+(?P<scf_threshold_energy_change>{})".format(self.regex_f)),
+ ]
)
]
)
@@ -243,13 +257,6 @@ class CommonMatcher(object):
if number_of_atoms is not None:
self.cache_service["number_of_atoms"] = number_of_atoms
- def onClose_section_run(self, backend, gIndex, section):
- """Information that is pushed regardless at the end of parsing.
- Contains also information that is totally agnostic on the calculation
- contents, like program_basis_set_type.
- """
- backend.addValue("program_basis_set_type", "gaussian")
-
def onClose_section_method(self, backend, gIndex, section):
"""When all the functional definitions have been gathered, matches them
with the nomad correspondents and combines into one single string which
@@ -276,6 +283,10 @@ class CommonMatcher(object):
except:
pass
+ def onClose_x_cp2k_section_quickstep_settings(self, backend, gIndex, section):
+ backend.addValue("program_basis_set_type", "gaussian")
+ # backend.addValue("electronic_structure_method", "DFT")
+
def onClose_x_cp2k_section_programinformation(self, backend, gIndex, section):
input_file = section.get_latest_value("x_cp2k_input_filename")
self.file_service.set_file_id(input_file, "input")
diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py
index dacf551..f411c86 100644
--- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py
+++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py
@@ -64,6 +64,7 @@ class CP2KInputParser(BasicParser):
self.cache_service.add("vel_add_last")
self.cache_service.add("each_geo_opt")
self.cache_service.add("traj_add_last")
+ self.cache_service.add("electronic_structure_method")
def parse(self):
@@ -215,6 +216,10 @@ class CP2KInputParser(BasicParser):
pint_vel_unit = self.get_pint_unit_string(vel_unit)
self.cache_service["velocity_unit"] = pint_vel_unit
+ #=======================================================================
+ # See if some more exotic calculation is requested (e.g. MP2, DFT+U, GW, RPA)
+
+
#=======================================================================
# Stress tensor calculation method
stress_tensor_method = self.input_tree.get_keyword("FORCE_EVAL/STRESS_TENSOR")
diff --git a/test/unittests/cp2k_2.6.2/run_tests.py b/test/unittests/cp2k_2.6.2/run_tests.py
index 5e5e7a5..d99e2dd 100644
--- a/test/unittests/cp2k_2.6.2/run_tests.py
+++ b/test/unittests/cp2k_2.6.2/run_tests.py
@@ -281,6 +281,18 @@ class TestEnergyForce(unittest.TestCase):
expected_result = convert_unit(np.array(-32.2320848878), "hartree")
self.assertTrue(np.array_equal(result[0], expected_result))
+ def test_scf_max_iteration(self):
+ result = self.results["scf_max_iteration"]
+ self.assertEqual(result, 300)
+
+ def test_scf_threshold_energy_change(self):
+ result = self.results["scf_threshold_energy_change"]
+ self.assertEqual(result, 1.00E-07)
+
+ def test_number_of_spin_channels(self):
+ result = self.results["number_of_spin_channels"]
+ self.assertEqual(result, 1)
+
def test_energy_change_scf_iteration(self):
energy_change = self.results["energy_change_scf_iteration"]
expected_result = convert_unit(np.array(-3.22E+01), "hartree")
--
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