From f0ce17c07dd0469944589a64699ee52d97f51f76 Mon Sep 17 00:00:00 2001
From: Lauri Himanen <lauri.himanen@aalto.fi>
Date: Thu, 7 Jul 2016 15:01:05 +0300
Subject: [PATCH] Single point parsing basics done, trying to get the scala
integration working.
---
.../versions/cpmd41/commonparser.py | 7 +
.../cpmdparser/versions/cpmd41/mainparser.py | 93 +++++++++--
.../eu/nomad_lab/parsers/CpmdParser.scala | 25 +--
.../eu/nomad_lab/parsers/CpmdParserSpec.scala | 6 +
test/unittests/cpmd_4.1/run_tests.py | 146 ++++++------------
5 files changed, 159 insertions(+), 118 deletions(-)
diff --git a/parser/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py b/parser/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py
index f168803..b398d1d 100644
--- a/parser/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py
+++ b/parser/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py
@@ -16,3 +16,10 @@ class CPMDCommonParser(CommonParser):
def onClose_section_run(self, backend, gIndex, section):
backend.addValue("program_name", "CPMD")
backend.addValue("program_basis_set_type", "plane waves")
+
+ def onClose_section_method(self, backend, gIndex, section):
+ backend.addValue("electronic_structure_method", "DFT")
+ basis_id = backend.openSection("section_method_basis_set")
+ backend.addValue("method_basis_set_kind", "wavefunction")
+ backend.addValue("mapping_section_method_basis_set_cell_associated", 0)
+ backend.closeSection("section_method_basis_set", basis_id)
diff --git a/parser/parser-cpmd/cpmdparser/versions/cpmd41/mainparser.py b/parser/parser-cpmd/cpmdparser/versions/cpmd41/mainparser.py
index e0a40df..dbc4e36 100644
--- a/parser/parser-cpmd/cpmdparser/versions/cpmd41/mainparser.py
+++ b/parser/parser-cpmd/cpmdparser/versions/cpmd41/mainparser.py
@@ -22,6 +22,7 @@ class CPMDMainParser(MainHierarchicalParser):
"""
super(CPMDMainParser, self).__init__(file_path, parser_context)
self.setup_common_matcher(CPMDCommonParser(parser_context))
+ self.n_scf_iterations = 0
#=======================================================================
# Cache levels
@@ -54,7 +55,7 @@ class CPMDMainParser(MainHierarchicalParser):
SM( " PATH TO THE RESTART FILES:\s+{}".format(self.regexs.regex_eol)),
SM( " GRAM-SCHMIDT ORTHOGONALIZATION"),
SM( " MAXIMUM NUMBER OF STEPS:\s+{} STEPS".format(self.regexs.regex_i)),
- SM( " MAXIMUM NUMBER OF ITERATIONS FOR SC:\s+{} STEPS".format(self.regexs.regex_i)),
+ SM( " MAXIMUM NUMBER OF ITERATIONS FOR SC:\s+(?P<scf_max_iteration>{}) STEPS".format(self.regexs.regex_i)),
SM( " PRINT INTERMEDIATE RESULTS EVERY\s+{} STEPS".format(self.regexs.regex_i)),
SM( " STORE INTERMEDIATE RESULTS EVERY\s+{} STEPS".format(self.regexs.regex_i)),
SM( " NUMBER OF DISTINCT RESTART FILES:\s+{}".format(self.regexs.regex_i)),
@@ -62,7 +63,7 @@ class CPMDMainParser(MainHierarchicalParser):
SM( " FICTITIOUS ELECTRON MASS:\s+{}".format(self.regexs.regex_f)),
SM( " TIME STEP FOR ELECTRONS:\s+{}".format(self.regexs.regex_f)),
SM( " TIME STEP FOR IONS:\s+{}".format(self.regexs.regex_f)),
- SM( " CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION:\s+{}".format(self.regexs.regex_f)),
+ SM( " CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION:\s+(?P<scf_threshold_energy_change__hartree>{})".format(self.regexs.regex_f)),
SM( " WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS"),
SM( " THRESHOLD FOR THE WF-HESSIAN IS\s+{}".format(self.regexs.regex_f)),
SM( " MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS:\s+{}".format(self.regexs.regex_i)),
@@ -81,7 +82,7 @@ class CPMDMainParser(MainHierarchicalParser):
# SM( " PROGRAM CPMD STARTED AT: (?P<x_cpmd_start_datetime>{})".format(self.regexs.regex_eol)),
]
),
- SM( " ***************************** ATOMS ****************************".replace("*", "\*"),
+ SM( re.escape(" ***************************** ATOMS ****************************"),
sections=["x_cpmd_section_system_information"],
subMatchers=[
SM( " NR TYPE X(BOHR) Y(BOHR) Z(BOHR) MBL".replace("(", "\(").replace(")", "\)"),
@@ -90,13 +91,19 @@ class CPMDMainParser(MainHierarchicalParser):
SM( " CHARGE:\s+(?P<total_charge>{})".format(self.regexs.regex_i)),
]
),
- SM( " \| Pseudopotential Report",
+ SM( re.escape(" | Pseudopotential Report"),
sections=["x_cpmd_section_pseudopotential_information"],
+ ),
+ SM( re.escape(" * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *"),
+ sections=["x_cpmd_section_atom_kinds"],
subMatchers=[
- # SM( " PROGRAM CPMD STARTED AT: (?P<x_cpmd_start_datetime>{})".format(self.regexs.regex_eol)),
+ SM( " \*\s+(?P<x_cpmd_atom_kind_label>{0})\s+(?P<x_cpmd_atom_kind_mass>{1})\s+(?P<x_cpmd_atom_kind_raggio>{1})\s+(?P<x_cpmd_atom_kind_nlcc>{0})\s+(?P<x_cpmd_atom_kind_pseudopotential_l>{0})\s+(?P<x_cpmd_atom_kind_pseudopotential_type>{0})\s+\*".format(self.regexs.regex_word, self.regexs.regex_f),
+ sections=["x_cpmd_section_atom_kind"],
+ repeats=True,
+ ),
]
),
- SM( " ************************** SUPERCELL ***************************".replace("*", "\*"),
+ SM( re.escape(" ************************** SUPERCELL ***************************"),
sections=["x_cpmd_section_supercell"],
subMatchers=[
SM( " SYMMETRY:\s+(?P<x_cpmd_cell_symmetry>{})".format(self.regexs.regex_eol)),
@@ -126,13 +133,13 @@ class CPMDMainParser(MainHierarchicalParser):
SM( " NFI GEMAX CNORM ETOT DETOT TCPU",
sections=["x_cpmd_section_scf"],
subMatchers=[
- SM( "\s+{0}\s+{1}\s+{1}\s+{1}\s+{1}\s+{1}".format(self.regexs.regex_i, self.regexs.regex_f),
- sections=["section_scf_iteration"],
+ SM( "\s+(?P<x_cpmd_scf_nfi>{0})\s+(?P<x_cpmd_scf_gemax>{1})\s+(?P<x_cpmd_scf_cnorm>{1})\s+(?P<x_cpmd_scf_etot__hartree>{1})\s+(?P<x_cpmd_scf_detot__hartree>{1})\s+(?P<x_cpmd_scf_tcpu__s>{1})".format(self.regexs.regex_i, self.regexs.regex_f),
+ sections=["x_cpmd_section_scf_iteration"],
repeats=True,
),
]
),
- SM( " * FINAL RESULTS *".replace("*", "\*"),
+ SM( re.escape(" * FINAL RESULTS *"),
sections=["x_cpmd_section_final_results"],
subMatchers=[
SM( " ATOM COORDINATES GRADIENTS \(-FORCES\)",
@@ -143,7 +150,7 @@ class CPMDMainParser(MainHierarchicalParser):
SM( " \(X\) EXCHANGE-CORRELATION ENERGY =\s+(?P<energy_XC_potential__hartree>{}) A\.U\.".format(self.regexs.regex_f)),
]
),
- SM( " * TIMING *".replace("*", "\*"),
+ SM( re.escape(" * TIMING *"),
sections=["x_cpmd_section_timing"],
subMatchers=[
]
@@ -196,6 +203,33 @@ class CPMDMainParser(MainHierarchicalParser):
backend.addValue("basis_set_planewave_cutoff", si_cutoff)
backend.closeSection("section_basis_set_cell_dependent", basis_id)
+ def onClose_x_cpmd_section_scf_iteration(self, backend, gIndex, section):
+ # SCF step energy and energy change
+ scf_id = backend.openSection("section_scf_iteration")
+ energy = section.get_latest_value("x_cpmd_scf_etot")
+ backend.addValue("energy_total_scf_iteration", energy)
+ denergy = section.get_latest_value("x_cpmd_scf_detot")
+ backend.addValue("energy_change_scf_iteration", denergy)
+ backend.closeSection("section_scf_iteration", scf_id)
+ self.n_scf_iterations += 1
+
+ def onClose_x_cpmd_section_scf(self, backend, gIndex, section):
+ backend.addValue("number_of_scf_iterations", self.n_scf_iterations)
+
+ def onClose_x_cpmd_section_atom_kind(self, backend, gIndex, section):
+ # Atomic kinds
+ label = section.get_latest_value("x_cpmd_atom_kind_label")
+ number = self.get_atom_number(label)
+ id_kind = backend.openSection("section_method_atom_kind")
+ backend.addValue("method_atom_kind_atom_number", number)
+ backend.addValue("method_atom_kind_label", label)
+ backend.closeSection("section_method_atom_kind", id_kind)
+
+ def onClose_section_single_configuration_calculation(self, backend, gIndex, section):
+ # For single point calculations there is only one method and system.
+ backend.addValue("single_configuration_calculation_to_system_ref", 0)
+ backend.addValue("single_configuration_to_calculation_method_ref", 0)
+
#=======================================================================
# adHoc
def debug(self):
@@ -287,3 +321,42 @@ class CPMDMainParser(MainHierarchicalParser):
vectorstr = vectorstr.strip().split()
vec_array = np.array([float(x) for x in vectorstr])
return vec_array
+
+ def get_atom_number(self, symbol):
+ """ Returns the atomic number when given the atomic symbol.
+
+ Args:
+ symbol: atomic symbol as string
+
+ Returns:
+ The atomic number (number of protons) for the given symbol.
+ """
+ chemical_symbols = [
+ 'X', 'H', 'He', 'Li', 'Be',
+ 'B', 'C', 'N', 'O', 'F',
+ 'Ne', 'Na', 'Mg', 'Al', 'Si',
+ 'P', 'S', 'Cl', 'Ar', 'K',
+ 'Ca', 'Sc', 'Ti', 'V', 'Cr',
+ 'Mn', 'Fe', 'Co', 'Ni', 'Cu',
+ 'Zn', 'Ga', 'Ge', 'As', 'Se',
+ 'Br', 'Kr', 'Rb', 'Sr', 'Y',
+ 'Zr', 'Nb', 'Mo', 'Tc', 'Ru',
+ 'Rh', 'Pd', 'Ag', 'Cd', 'In',
+ 'Sn', 'Sb', 'Te', 'I', 'Xe',
+ 'Cs', 'Ba', 'La', 'Ce', 'Pr',
+ 'Nd', 'Pm', 'Sm', 'Eu', 'Gd',
+ 'Tb', 'Dy', 'Ho', 'Er', 'Tm',
+ 'Yb', 'Lu', 'Hf', 'Ta', 'W',
+ 'Re', 'Os', 'Ir', 'Pt', 'Au',
+ 'Hg', 'Tl', 'Pb', 'Bi', 'Po',
+ 'At', 'Rn', 'Fr', 'Ra', 'Ac',
+ 'Th', 'Pa', 'U', 'Np', 'Pu',
+ 'Am', 'Cm', 'Bk', 'Cf', 'Es',
+ 'Fm', 'Md', 'No', 'Lr'
+ ]
+
+ atom_numbers = {}
+ for Z, name in enumerate(chemical_symbols):
+ atom_numbers[name] = Z
+
+ return atom_numbers[symbol]
diff --git a/src/main/scala/eu/nomad_lab/parsers/CpmdParser.scala b/src/main/scala/eu/nomad_lab/parsers/CpmdParser.scala
index e76184e..1952638 100644
--- a/src/main/scala/eu/nomad_lab/parsers/CpmdParser.scala
+++ b/src/main/scala/eu/nomad_lab/parsers/CpmdParser.scala
@@ -21,15 +21,17 @@ object CpmdParser extends SimpleExternalParserGenerator(
)) :: Nil
),
mainFileTypes = Seq("text/.*"),
- mainFileRe = """ \*\*\*\*\*\* \*\*\*\*\*\* \*\*\*\* \*\*\*\* \*\*\*\*\*\*
- \*\*\*\*\*\*\* \*\*\*\*\*\*\* \*\*\*\*\*\*\*\*\*\* \*\*\*\*\*\*\*
- \*\*\* \*\* \*\*\* \*\* \*\*\*\* \*\* \*\* \*\*\*
- \*\* \*\* \*\*\* \*\* \*\* \*\* \*\* \*\*
- \*\* \*\*\*\*\*\*\* \*\* \*\* \*\* \*\*
- \*\*\* \*\*\*\*\*\* \*\* \*\* \*\* \*\*\*
- \*\*\*\*\*\*\* \*\* \*\* \*\* \*\*\*\*\*\*\*
- \*\*\*\*\*\* \*\* \*\* \*\* \*\*\*\*\*\*""".r,
- cmd = Seq(DefaultPythonInterpreter.python2Exe(), "${envDir}/parsers/cpmd/parser/parser-cpmd/cpmdparser/scalainterface.py",
+ mainFileRe = """ \*\*\*\* \*\*\*\* \*\*\*\*\*\* \*\* PROGRAM STARTED AT\s(?<cpmdStartedAt>.*)
+ \*\*\*\*\* \*\* \*\*\* \*\*\* \*\* PROGRAM STARTED ON\s*.*
+ \*\* \*\*\*\* \*\*\*\*\*\* PROGRAM STARTED BY .*
+ \*\*\*\*\* \*\* \*\* \*\* \*\* PROGRAM PROCESS ID .*
+ \*\*\*\* \*\* \*\*\*\*\*\*\* \*\* PROGRAM STARTED IN .*
+(?:\s*\n| \s+.*
+)*
+(?:\s*CP2K\| version string:\s*(?<cpmdVersionString>.*)
+)?(?:\s*CP2K\| source code revision number:\s*(?<cpmdRevision>.*)
+)?""".r,
+ cmd = Seq(DefaultPythonInterpreter.pythonExe(), "${envDir}/parsers/cpmd/parser/parser-cpmd/cpmdparser/scalainterface.py",
"${mainFilePath}"),
cmdCwd = "${mainFilePath}/..",
resList = Seq(
@@ -37,16 +39,15 @@ object CpmdParser extends SimpleExternalParserGenerator(
"parser-cpmd/cpmdparser/setup_paths.py",
"parser-cpmd/cpmdparser/parser.py",
"parser-cpmd/cpmdparser/scalainterface.py",
- "parser-cpmd/cpmdparser/generic/__init__.py",
"parser-cpmd/cpmdparser/versions/__init__.py",
"parser-cpmd/cpmdparser/versions/cpmd41/__init__.py",
- "parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py",
"parser-cpmd/cpmdparser/versions/cpmd41/mainparser.py",
"parser-cpmd/cpmdparser/versions/cpmd41/inputparser.py",
+ "parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py",
"nomad_meta_info/public.nomadmetainfo.json",
"nomad_meta_info/common.nomadmetainfo.json",
"nomad_meta_info/meta_types.nomadmetainfo.json",
- "nomad_meta_info/cpmd.nomadmetainfo.json",
+ "nomad_meta_info/cpmd.nomadmetainfo.json"
) ++ DefaultPythonInterpreter.commonFiles(),
dirMap = Map(
"parser-cpmd" -> "parsers/cpmd/parser/parser-cpmd",
diff --git a/src/test/scala/eu/nomad_lab/parsers/CpmdParserSpec.scala b/src/test/scala/eu/nomad_lab/parsers/CpmdParserSpec.scala
index 472e92b..668e64d 100644
--- a/src/test/scala/eu/nomad_lab/parsers/CpmdParserSpec.scala
+++ b/src/test/scala/eu/nomad_lab/parsers/CpmdParserSpec.scala
@@ -3,6 +3,12 @@ package eu.nomad_lab.parsers
import org.specs2.mutable.Specification
object CpmdParserSpec extends Specification {
+ "CpmdParserTest" >> {
+ "test with json-events" >> {
+ ParserRun.parse(CpmdParser, "parsers/cpmd/test/examples/single_point/output.out", "json-events") must_== ParseResult.ParseSuccess
+ }
+ }
+
"test energy_force with json" >> {
ParserRun.parse(CpmdParser, "parsers/cpmd/test/examples/single_point/output.out", "json") must_== ParseResult.ParseSuccess
}
diff --git a/test/unittests/cpmd_4.1/run_tests.py b/test/unittests/cpmd_4.1/run_tests.py
index 4d23902..b61ee2f 100644
--- a/test/unittests/cpmd_4.1/run_tests.py
+++ b/test/unittests/cpmd_4.1/run_tests.py
@@ -160,115 +160,70 @@ class TestSinglePoint(unittest.TestCase):
expected_result = convert_unit(np.array(-0.65031699), "hartree")
self.assertTrue(np.array_equal(result, expected_result))
- # def test_energy_total_scf_iteration(self):
- # result = self.results["energy_total_scf_iteration"]
- # expected_result = convert_unit(np.array(-32.2320848878), "hartree")
- # self.assertTrue(np.array_equal(result[0], expected_result))
-
- # def test_program_compilation_host(self):
- # result = self.results["program_compilation_host"]
- # self.assertEqual(result, "lenovo700")
-
- # 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_electronic_structure_method(self):
- # result = self.results["electronic_structure_method"]
- # self.assertEqual(result, "DFT")
-
- # 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")
- # self.assertTrue(np.array_equal(energy_change[0], expected_result))
-
- # def test_energy_XC_scf_iteration(self):
- # result = self.results["energy_XC_scf_iteration"]
- # expected_result = convert_unit(np.array(-9.4555961214), "hartree")
- # self.assertTrue(np.array_equal(result[0], expected_result))
-
-
- # def test_electronic_kinetic_energy(self):
- # result = self.results["electronic_kinetic_energy"]
- # expected_result = convert_unit(np.array(13.31525592466419), "hartree")
- # self.assertTrue(np.array_equal(result, expected_result))
-
- # def test_x_cp2k_filenames(self):
- # input_filename = self.results["x_cp2k_input_filename"]
- # expected_input = "si_bulk8.inp"
- # self.assertTrue(input_filename, expected_input)
-
- # bs_filename = self.results["x_cp2k_basis_set_filename"]
- # expected_bs = "../BASIS_SET"
- # self.assertEqual(bs_filename, expected_bs)
-
- # geminal_filename = self.results["x_cp2k_geminal_filename"]
- # expected_geminal = "BASIS_GEMINAL"
- # self.assertEqual(geminal_filename, expected_geminal)
-
- # potential_filename = self.results["x_cp2k_potential_filename"]
- # expected_potential = "../GTH_POTENTIALS"
- # self.assertEqual(potential_filename, expected_potential)
+ def test_energy_total_scf_iteration(self):
+ result = self.results["energy_total_scf_iteration"]
+ # Test the first and last energies
+ expected_result = convert_unit(np.array(
+ [
+ [-1.096898],
+ [-1.132460],
+ ]), "hartree")
+ self.assertTrue(np.array_equal(np.array([[result[0]], [result[-1]]]), expected_result))
+
+ def test_energy_change_scf_iteration(self):
+ result = self.results["energy_change_scf_iteration"]
+ expected_result = convert_unit(np.array(
+ [
+ [0.000E+00],
+ [-8.606E-13],
+ ]), "hartree")
+ self.assertTrue(np.array_equal(np.array([[result[0]], [result[-1]]]), expected_result))
- # mm_potential_filename = self.results["x_cp2k_mm_potential_filename"]
- # expected_mm_potential = "MM_POTENTIAL"
- # self.assertEqual(mm_potential_filename, expected_mm_potential)
+ def test_scf_max_iteration(self):
+ result = self.results["scf_max_iteration"]
+ self.assertEqual(result, 10000)
- # coordinate_filename = self.results["x_cp2k_coordinate_filename"]
- # expected_coordinate = "__STD_INPUT__"
- # self.assertEqual(coordinate_filename, expected_coordinate)
+ def test_scf_threshold_energy_change(self):
+ result = self.results["scf_threshold_energy_change"]
+ self.assertEqual(result, convert_unit(1.00E-07, "hartree"))
- # def test_target_multiplicity(self):
- # multiplicity = self.results["spin_target_multiplicity"]
- # self.assertEqual(multiplicity, 1)
+ def test_electronic_structure_method(self):
+ result = self.results["electronic_structure_method"]
+ self.assertEqual(result, "DFT")
+ def test_scf_dft_number_of_iterations(self):
+ result = self.results["number_of_scf_iterations"]
+ self.assertEqual(result, 10)
- # def test_section_basis_set_atom_centered(self):
- # basis = self.results["section_basis_set_atom_centered"][0]
- # name = basis["basis_set_atom_centered_short_name"][0]
- # number = basis["basis_set_atom_number"][0]
- # self.assertEquals(name, "DZVP-GTH-PADE")
- # self.assertEquals(number, 14)
+ def test_section_method_atom_kind(self):
+ kind = self.results["section_method_atom_kind"][0]
+ self.assertEqual(kind["method_atom_kind_atom_number"][0], 1)
+ self.assertEqual(kind["method_atom_kind_label"][0], "H")
- # def test_section_basis_set_cell_dependent(self):
- # basis = self.results["section_basis_set_cell_dependent"][0]
- # cutoff = basis["basis_set_planewave_cutoff"][0]
- # self.assertEquals(cutoff, convert_unit(300.0, "hartree"))
+ def test_section_method_basis_set(self):
+ kind = self.results["section_method_basis_set"][0]
+ self.assertEqual(kind["method_basis_set_kind"][0], "wavefunction")
+ self.assertTrue(np.array_equal(kind["mapping_section_method_basis_set_cell_associated"][0], 0))
- # def test_section_method_atom_kind(self):
- # kind = self.results["section_method_atom_kind"][0]
- # self.assertEqual(kind["method_atom_kind_atom_number"][0], 14)
- # self.assertEqual(kind["method_atom_kind_label"][0], "Si1")
+ def test_single_configuration_to_calculation_method_ref(self):
+ result = self.results["single_configuration_to_calculation_method_ref"]
+ self.assertEqual(result, 0)
- # def test_section_method_basis_set(self):
- # kind = self.results["section_method_basis_set"][0]
- # self.assertEqual(kind["method_basis_set_kind"][0], "wavefunction")
- # self.assertEqual(kind["number_of_basis_sets_atom_centered"][0], 1)
- # self.assertTrue(np.array_equal(kind["mapping_section_method_basis_set_atom_centered"][0], np.array([[0,0]])))
+ def test_single_configuration_calculation_to_system_description_ref(self):
+ result = self.results["single_configuration_calculation_to_system_ref"]
+ self.assertEqual(result, 0)
# def test_single_configuration_calculation_converged(self):
# result = self.results["single_configuration_calculation_converged"]
# self.assertTrue(result)
- # def test_scf_dft_number_of_iterations(self):
- # result = self.results["number_of_scf_iterations"]
- # self.assertEqual(result, 10)
-
- # def test_single_configuration_to_calculation_method_ref(self):
- # result = self.results["single_configuration_to_calculation_method_ref"]
- # self.assertEqual(result, 0)
+ # def test_number_of_spin_channels(self):
+ # result = self.results["number_of_spin_channels"]
+ # self.assertEqual(result, 1)
- # def test_single_configuration_calculation_to_system_description_ref(self):
- # result = self.results["single_configuration_calculation_to_system_ref"]
- # self.assertEqual(result, 0)
+ # def test_target_multiplicity(self):
+ # multiplicity = self.results["spin_target_multiplicity"]
+ # self.assertEqual(multiplicity, 1)
# def test_stress_tensor(self):
# result = self.results["stress_tensor"]
@@ -307,7 +262,6 @@ class TestSinglePoint(unittest.TestCase):
# self.assertTrue(np.array_equal(result, expected_result))
-
# #===============================================================================
# class TestErrors(unittest.TestCase):
# """Test misc. error stuations which may occur during the parsing.
--
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