[tests] switch all pytest to unit tests

Docker/openmpi_dockerfile

@@ -179,7 +179,7 @@ ENV CPATH=/triqs/include:/usr/include/mkl:${CPATH} \
     CMAKE_PREFIX_PATH=/triqs/share/cmake:${CMAKE_PREFIX_PATH} \
     CMAKE_BUILD_PARALLEL_LEVEL=${NCORES} \
     CTEST_OUTPUT_ON_FAILURE=1 \
-    CTEST_PARALLEL_LEVEL=${NCORES} \
+    CTEST_PARALLEL_LEVEL=1 \
     BLA_VENDOR=Intel10_64_dyn \
     TRIQS_ROOT=/triqs
 

requirements.txt

@@ -2,7 +2,6 @@
 numpy
 scipy
 argparse
-pytest
 scikit-image
 # From python 3.11 and newer, toml is part of standard implementation
 tomli

test/python/CMakeLists.txt

@@ -1,29 +1,12 @@
-# all pytest unittests
-set (all_pytests
-     test_afm_mapping
-     test_dict_to_h5
-     test_interaction_hamiltonian
-     test_manipulate_chemical_potential.py
-     test_observables.py
-     test_postproc_toml_dict.py
-     test_postproc_toml_dict_integration.py
-    )
-
-foreach(test ${all_pytests})
-  get_filename_component(test_name ${test} NAME_WE)
-  get_filename_component(test_dir ${test} DIRECTORY)
-
-  add_test(NAME ${test_name}
-           COMMAND ${TRIQS_PYTHON_EXECUTABLE} -m pytest -vv ${CMAKE_CURRENT_SOURCE_DIR}/${test_dir}/${test_name}.py
-           WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/${test_dir})
-
-  set_property(TEST ${test_name} APPEND PROPERTY ENVIRONMENT PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH})
-endforeach()
-
-# ------------------------------#
-
 # all other tests
-set(all_tests
+set(basic_tests
+    test_afm_mapping
+    test_dict_to_h5
+    test_interaction_hamiltonian
+    test_manipulate_chemical_potential
+    test_observables
+    test_postproc_toml_dict
+    test_postproc_toml_dict_integration
     test_convergence
     test_matheval
     test_plot_correlated_bands
@@ -42,7 +25,7 @@ set(all_tests
   # copy reference data for respack test
   FILE(COPY respack_sfo_data DESTINATION ${test_dir})
 
-  foreach(test ${all_tests})
+  foreach(test ${basic_tests})
   get_filename_component(test_name ${test} NAME_WE)
   get_filename_component(test_dir ${test} DIRECTORY)
   add_test(NAME ${test_name} COMMAND ${TRIQS_PYTHON_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/${test_dir}/${test_name}.py WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/${test_dir})

test/python/nio_cthyb_hartree/dmft_config.toml

@@ -5,8 +5,8 @@ jobname = "out"
 mu_initial_guess = 13.751
 enforce_off_diag = [false, true]
 
-n_iw = 501
-beta = 20
+n_iw = 201
+beta = 10
 w_range = [-10, 10]
 eta = 0.05
 n_w = 501
@@ -31,7 +31,7 @@ dc_dmft = false
 type = "cthyb"
 idx_impurities = [0]
 n_l = 25
-length_cycle = 1000
+length_cycle = 200
 n_warmup_cycles = 1e+3
 n_cycles_tot = 1e+4
 imag_threshold = 1e-5

test/python/svo_cthyb_basic_tf/dmft_config.toml

@@ -3,10 +3,10 @@ seedname = "inp"
 jobname = "out"
 enforce_off_diag = false
 block_threshold = 0.001
-mu_initial_guess = -0.027041
+mu_initial_guess = -0.0289
 
-prec_mu = 0.001
-n_iw = 501
+prec_mu = 0.01
+n_iw = 301
 
 h_int_type = "kanamori"
 U = 8.0
@@ -34,8 +34,8 @@ load_sigma = false
 
 [solver]
 type = "cthyb"
-length_cycle = 120
-n_warmup_cycles = 8000
+length_cycle = 400
+n_warmup_cycles = 1e+3
 n_cycles_tot = 1e+4
 imag_threshold = 1e-5
 delta_interface = true

test/python/test_afm_mapping.py

@@ -10,56 +10,63 @@
 from solid_dmft.dmft_tools import afm_mapping
 from helper import are_iterables_equal
 
-def test_determine_afm_mapping():
-    general_params = {'magmom': [+1, -1, +1, -1], 'afm_order': True}
-    archive = {'DMFT_input': {}}
-    n_inequiv_shells = 4
+import unittest
 
-    expected_general_params = general_params.copy()
-    #                                            copy, source, switch
-    expected_general_params['afm_mapping'] = [[False, 0, False], [True, 0, True],
-                                                  [True, 0, False], [True, 0, True]]
+class test_afm_mapping(unittest.TestCase):
+    def test_determine_afm_mapping(self):
+        general_params = {'magmom': [+1, -1, +1, -1], 'afm_order': True}
+        archive = {'DMFT_input': {}}
+        n_inequiv_shells = 4
 
-    general_params = afm_mapping.determine(general_params, archive, n_inequiv_shells)
+        expected_general_params = general_params.copy()
+        #                                            copy, source, switch
+        expected_general_params['afm_mapping'] = [[False, 0, False], [True, 0, True],
+                                                      [True, 0, False], [True, 0, True]]
 
-    assert are_iterables_equal(general_params, expected_general_params)
+        general_params = afm_mapping.determine(general_params, archive, n_inequiv_shells)
 
-    general_params = {'magmom': [+1, -1, +2, +2], 'afm_order': True}
-    archive = {'DMFT_input': {}}
-    n_inequiv_shells = 4
+        assert are_iterables_equal(general_params, expected_general_params)
 
-    expected_general_params = general_params.copy()
-    #                                            copy, source, switch
-    expected_general_params['afm_mapping'] = [[False, 0, False], [True, 0, True],
-                                                  [False, 2, False], [True, 2, False]]
+        general_params = {'magmom': [+1, -1, +2, +2], 'afm_order': True}
+        archive = {'DMFT_input': {}}
+        n_inequiv_shells = 4
 
-    general_params = afm_mapping.determine(general_params, archive, n_inequiv_shells)
+        expected_general_params = general_params.copy()
+        #                                            copy, source, switch
+        expected_general_params['afm_mapping'] = [[False, 0, False], [True, 0, True],
+                                                      [False, 2, False], [True, 2, False]]
 
-    assert are_iterables_equal(general_params, expected_general_params)
+        general_params = afm_mapping.determine(general_params, archive, n_inequiv_shells)
 
-    # Reading in the afm_mapping from the archive
-    general_params = {'magmom': [+1, -1, +2], 'afm_order': True}
-    archive = {'DMFT_input': {'afm_mapping': [[False, 0, False], [False, 1, False],
-                                              [False, 2, False]]}}
-    n_inequiv_shells = 3
+        assert are_iterables_equal(general_params, expected_general_params)
 
-    expected_general_params = general_params.copy()
-    #                                            copy, source, switch
-    expected_general_params['afm_mapping'] = [[False, 0, False], [False, 1, False],
-                                                  [False, 2, False]]
+        # Reading in the afm_mapping from the archive
+        general_params = {'magmom': [+1, -1, +2], 'afm_order': True}
+        archive = {'DMFT_input': {'afm_mapping': [[False, 0, False], [False, 1, False],
+                                                  [False, 2, False]]}}
+        n_inequiv_shells = 3
 
-    general_params = afm_mapping.determine(general_params, archive, n_inequiv_shells)
+        expected_general_params = general_params.copy()
+        #                                            copy, source, switch
+        expected_general_params['afm_mapping'] = [[False, 0, False], [False, 1, False],
+                                                      [False, 2, False]]
 
-    assert are_iterables_equal(general_params, expected_general_params)
+        general_params = afm_mapping.determine(general_params, archive, n_inequiv_shells)
 
-    general_params = {'magmom': [+1, -1, +2, +2], 'afm_order': True}
-    archive = {'DMFT_input': {}}
-    n_inequiv_shells = 3
+        assert are_iterables_equal(general_params, expected_general_params)
 
-    expected_general_params = general_params.copy()
-    #                                            copy, source, switch
-    expected_general_params['afm_order'] = False
+        general_params = {'magmom': [+1, -1, +2, +2], 'afm_order': True}
+        archive = {'DMFT_input': {}}
+        n_inequiv_shells = 3
 
-    general_params = afm_mapping.determine(general_params, archive, n_inequiv_shells)
+        expected_general_params = general_params.copy()
+        #                                            copy, source, switch
+        expected_general_params['afm_order'] = False
+
+        general_params = afm_mapping.determine(general_params, archive, n_inequiv_shells)
+
+        assert are_iterables_equal(general_params, expected_general_params)
+
+if __name__ == '__main__':
+    unittest.main()
 
-    assert are_iterables_equal(general_params, expected_general_params)

test/python/test_dict_to_h5.py

@@ -1,13 +1,19 @@
 from solid_dmft.io_tools import dict_to_h5
 
-def test_prep_params_for_h5():
-    inp = {'a': None, 'b': {'c': None, 'd': 'e'}, 'f': [None, 'g']}
-    expected = {'a': 'none', 'b': {'c': 'none', 'd': 'e'}, 'f': ['none', 'g']}
+import unittest
 
-    assert dict_to_h5.prep_params_for_h5(inp) == expected
+class test_dict_to_h5(unittest.TestCase):
+    def test_prep_params_for_h5(self):
+        inp = {'a': None, 'b': {'c': None, 'd': 'e'}, 'f': [None, 'g']}
+        expected = {'a': 'none', 'b': {'c': 'none', 'd': 'e'}, 'f': ['none', 'g']}
 
-def test_prep_params_from_h5():
-    inp = {'a': 'none', 'b': {'c': 'none', 'd': 'e'}, 'f': ['none', 'g']}
-    expected = {'a': None, 'b': {'c': None, 'd': 'e'}, 'f': [None, 'g']}
+        assert dict_to_h5.prep_params_for_h5(inp) == expected
 
-    assert dict_to_h5.prep_params_from_h5(inp) == expected
+    def test_prep_params_from_h5(self):
+        inp = {'a': 'none', 'b': {'c': 'none', 'd': 'e'}, 'f': ['none', 'g']}
+        expected = {'a': None, 'b': {'c': None, 'd': 'e'}, 'f': [None, 'g']}
+
+        assert dict_to_h5.prep_params_from_h5(inp) == expected
+
+if __name__ == '__main__':
+    unittest.main()

test/python/test_interaction_hamiltonian.py

@@ -8,21 +8,27 @@
 from solid_dmft.dmft_tools.interaction_hamiltonian import _load_crpa_interaction_matrix
 from helper import Dummy
 
-def test_load_crpa_interaction_matrix():
-    sum_k = Dummy()
-    sum_k.n_inequiv_shells = 2
-    sum_k.n_corr_shells = 4
-    sum_k.corr_shells = [{'dim': 5}, {'dim': 5}, {'dim': 5}, {'dim': 5}]
-    sum_k.corr_to_inequiv = [0, 1, 1, 0]
-    sum_k.inequiv_to_corr = [0, 1]
-    sum_k.gf_struct_solver = [{'down_0' : 5, 'up_0' : 5},{'down_0' : 5, 'up_0' : 5}]
+import unittest
 
-    crpa_matrix = _load_crpa_interaction_matrix(sum_k, 'UIJKL')
+class test_interaction_hamiltonian(unittest.TestCase):
+    def test_load_crpa_interaction_matrix(self):
+        sum_k = Dummy()
+        sum_k.n_inequiv_shells = 2
+        sum_k.n_corr_shells = 4
+        sum_k.corr_shells = [{'dim': 5}, {'dim': 5}, {'dim': 5}, {'dim': 5}]
+        sum_k.corr_to_inequiv = [0, 1, 1, 0]
+        sum_k.inequiv_to_corr = [0, 1]
+        sum_k.gf_struct_solver = [{'down_0' : 5, 'up_0' : 5},{'down_0' : 5, 'up_0' : 5}]
 
-    assert [c.shape for c in crpa_matrix] == [(5, 5, 5, 5), (5, 5, 5, 5)]
+        crpa_matrix = _load_crpa_interaction_matrix(sum_k, 'UIJKL')
 
-    # Warning: these assert were just taken from the current implementation
-    #          and might be wrong if the implementation is buggy
-    assert np.isclose(np.max(crpa_matrix),  2.5363308, rtol=0, atol=1e-6)
-    assert np.isclose(np.min(crpa_matrix), -0.1894974, rtol=0, atol=1e-6)
-    assert np.isclose(np.min(np.abs(crpa_matrix)), 7.76e-05, rtol=0, atol=1e-6)
+        assert [c.shape for c in crpa_matrix] == [(5, 5, 5, 5), (5, 5, 5, 5)]
+
+        # Warning: these assert were just taken from the current implementation
+        #          and might be wrong if the implementation is buggy
+        assert np.isclose(np.max(crpa_matrix),  2.5363308, rtol=0, atol=1e-6)
+        assert np.isclose(np.min(crpa_matrix), -0.1894974, rtol=0, atol=1e-6)
+        assert np.isclose(np.min(np.abs(crpa_matrix)), 7.76e-05, rtol=0, atol=1e-6)
+
+if __name__ == '__main__':
+    unittest.main()