More sophisticate pytest running option.

.github/workflows/ci.yml

@@ -7,11 +7,18 @@ on: [push, pull_request]
 
 jobs:
 
-    fast-tests:
 
+    fast-tests:
         runs-on: ubuntu-latest
         timeout-minutes: 10
 
+        services:
+          rabbitmq:
+            image: rabbitmq:3.8.14-management
+            ports:
+            - 5672:5672
+            - 15672:15672
+
         steps:
             - uses: actions/checkout@v4
 
@@ -24,16 +31,23 @@ jobs:
               run: |
                   pip install .[dev]
 
-            - name: Pull the image and Run pytest
+            - name: Run pytest
               run: |
-                  pytest -v tests -m "not slow"
+                  pytest -s tests -m "not slow"
 
     slow-tests:
 
         needs: [fast-tests]
         runs-on: ubuntu-latest
         timeout-minutes: 30
 
+        services:
+          rabbitmq:
+            image: rabbitmq:3.8.14-management
+            ports:
+            - 5672:5672
+            - 15672:15672
+
         steps:
             - uses: actions/checkout@v4
 
@@ -46,9 +60,9 @@ jobs:
               run: |
                   pip install .[dev]
 
-            - name: Pull the image and Run pytest
+            - name: Run pytest
               run: |
-                  pytest -v tests -m "slow"
+                  pytest -s tests -m "slow"
 
     edge-aiida-core-tests:
         # This is to test the plugin is compatible with the main branch of aiida-core
@@ -57,6 +71,13 @@ jobs:
         runs-on: ubuntu-latest
         timeout-minutes: 30
 
+        services:
+          rabbitmq:
+            image: rabbitmq:3.8.14-management
+            ports:
+            - 5672:5672
+            - 15672:15672
+
         steps:
             - uses: actions/checkout@v4
 
@@ -81,6 +102,6 @@ jobs:
                     exit 1
                   fi
 
-            - name: Pull the image and Run pytest
+            - name: Run pytest
               run: |
-                  pytest -v tests
+                  pytest -s tests

tests/utils/test_structure.py

@@ -1,5 +1,6 @@
 import pytest
 import itertools
+import numpy as np
 
 from aiida.engine import run_get_node
 from aiida import orm
@@ -47,8 +48,9 @@ def test_get_standard_structure(element, configuration, data_regression):
     r, _ = run_get_node(
         get_standard_structure, element=element, configuration=configuration
     )
+    ase_r = r.get_ase()
 
-    data_regression.check(r.get_cif().get_content())
+    data_regression.check({k: np.round(v, 3).tolist() for k, v in ase_r.arrays.items()})
 
 
 @pytest.mark.parametrize(

tests/utils/test_structure/test_get_standard_structure_Fe_BCC_.yml

@@ -1,15 +1,8 @@
-"\n##########################################################################\n# \
-  \              Crystallographic Information Format file\n#               Produced\
-  \ by PyCifRW module\n#\n#  This is a CIF file.  CIF has been adopted by the International\n\
-  #  Union of Crystallography as the standard for data archiving and\n#  transmission.\n\
-  #\n#  For information on this file format, follow the CIF links at\n#  http://www.iucr.org\n\
-  ##########################################################################\n\ndata_0\n\
-  \nloop_\n  _atom_site_label\n  _atom_site_fract_x\n  _atom_site_fract_y\n  _atom_site_fract_z\n\
-  \  _atom_site_type_symbol\n         Fe1       0.0       0.0       0.0       Fe \n\
-  _cell_angle_alpha                       109.47122063449069\n_cell_angle_beta   \
-  \                     109.47122063449069\n_cell_angle_gamma                    \
-  \   109.47122063449069\n_cell_length_a                          2.389785699289135\n\
-  _cell_length_b                          2.389785699289135\n_cell_length_c      \
-  \                    2.389785699289135\nloop_\n  _symmetry_equiv_pos_as_xyz\n  \
-  \       'x, y, z' \n_symmetry_int_tables_number             1\n_symmetry_space_group_name_H-M\
-  \          'P 1'"
+masses:
+- 55.845
+numbers:
+- 26
+positions:
+- - 0.0
+  - 0.0
+  - 0.0

tests/utils/test_structure/test_get_standard_structure_Fe_DC_.yml

@@ -1,16 +1,13 @@
-"\n##########################################################################\n# \
-  \              Crystallographic Information Format file\n#               Produced\
-  \ by PyCifRW module\n#\n#  This is a CIF file.  CIF has been adopted by the International\n\
-  #  Union of Crystallography as the standard for data archiving and\n#  transmission.\n\
-  #\n#  For information on this file format, follow the CIF links at\n#  http://www.iucr.org\n\
-  ##########################################################################\n\ndata_0\n\
-  \nloop_\n  _atom_site_label\n  _atom_site_fract_x\n  _atom_site_fract_y\n  _atom_site_fract_z\n\
-  \  _atom_site_type_symbol\n         Fe1       0.0       0.0       0.0       Fe \
-  \       \n         Fe2       0.24999999999998976           0.24999999999998976 \
-  \          0.24999999999998976          Fe\n_cell_angle_alpha                  \
-  \     60.00000000000001\n_cell_angle_beta                        60.00000000000001\n\
-  _cell_angle_gamma                       60.00000000000001\n_cell_length_a      \
-  \                    3.4460197248582936\n_cell_length_b                        \
-  \  3.4460197248582936\n_cell_length_c                          3.4460197248582936\n\
-  loop_\n  _symmetry_equiv_pos_as_xyz\n         'x, y, z' \n_symmetry_int_tables_number\
-  \             1\n_symmetry_space_group_name_H-M          'P 1'"
+masses:
+- 55.845
+- 55.845
+numbers:
+- 26
+- 26
+positions:
+- - 0.0
+  - 0.0
+  - 0.0
+- - 1.218
+  - 1.218
+  - 1.218

tests/utils/test_structure/test_get_standard_structure_Fe_GS_.yml

@@ -1,14 +1,13 @@
-"\n##########################################################################\n# \
-  \              Crystallographic Information Format file\n#               Produced\
-  \ by PyCifRW module\n#\n#  This is a CIF file.  CIF has been adopted by the International\n\
-  #  Union of Crystallography as the standard for data archiving and\n#  transmission.\n\
-  #\n#  For information on this file format, follow the CIF links at\n#  http://www.iucr.org\n\
-  ##########################################################################\n\ndata_0\n\
-  \nloop_\n  _atom_site_label\n  _atom_site_fract_x\n  _atom_site_fract_y\n  _atom_site_fract_z\n\
-  \  _atom_site_type_symbol\n         Fe1       0.0       0.0       0.0       Fe \
-  \       \n         Fe2       0.5       0.5       0.5       Fe \n_cell_angle_alpha\
-  \                       90.0\n_cell_angle_beta                        90.0\n_cell_angle_gamma\
-  \                       90.0\n_cell_length_a                          2.83351\n\
-  _cell_length_b                          2.83351\n_cell_length_c                \
-  \          2.83351\nloop_\n  _symmetry_equiv_pos_as_xyz\n         'x, y, z' \n_symmetry_int_tables_number\
-  \             1\n_symmetry_space_group_name_H-M          'P 1'"
+masses:
+- 55.845
+- 55.845
+numbers:
+- 26
+- 26
+positions:
+- - 0.0
+  - 0.0
+  - 0.0
+- - 1.417
+  - 1.417
+  - 1.417

tests/utils/test_structure/test_get_standard_structure_La_DC_.yml

@@ -1,16 +1,13 @@
-"\n##########################################################################\n# \
-  \              Crystallographic Information Format file\n#               Produced\
-  \ by PyCifRW module\n#\n#  This is a CIF file.  CIF has been adopted by the International\n\
-  #  Union of Crystallography as the standard for data archiving and\n#  transmission.\n\
-  #\n#  For information on this file format, follow the CIF links at\n#  http://www.iucr.org\n\
-  ##########################################################################\n\ndata_0\n\
-  \nloop_\n  _atom_site_label\n  _atom_site_fract_x\n  _atom_site_fract_y\n  _atom_site_fract_z\n\
-  \  _atom_site_type_symbol\n         La1       0.5       0.5       0.5       La \
-  \       \n         La2       0.75      0.7499999999999998  0.7500000000000001  La\
-  \ \n_cell_angle_alpha                       59.99999999999999\n_cell_angle_beta\
-  \                        59.99999999999999\n_cell_angle_gamma                  \
-  \     59.99999999999999\n_cell_length_a                          4.727360973810436\n\
-  _cell_length_b                          4.727360973810436\n_cell_length_c      \
-  \                    4.727360973810436\nloop_\n  _symmetry_equiv_pos_as_xyz\n  \
-  \       'x, y, z' \n_symmetry_int_tables_number             1\n_symmetry_space_group_name_H-M\
-  \          'P 1'"
+masses:
+- 138.905
+- 138.905
+numbers:
+- 57
+- 57
+positions:
+- - 0.0
+  - 0.0
+  - 3.343
+- - 1.671
+  - 5.014
+  - 1.671

tests/utils/test_structure/test_get_standard_structure_La_LAN_.yml

@@ -1,16 +1,13 @@
-"\n##########################################################################\n# \
-  \              Crystallographic Information Format file\n#               Produced\
-  \ by PyCifRW module\n#\n#  This is a CIF file.  CIF has been adopted by the International\n\
-  #  Union of Crystallography as the standard for data archiving and\n#  transmission.\n\
-  #\n#  For information on this file format, follow the CIF links at\n#  http://www.iucr.org\n\
-  ##########################################################################\n\ndata_0\n\
-  \nloop_\n  _atom_site_label\n  _atom_site_fract_x\n  _atom_site_fract_y\n  _atom_site_fract_z\n\
-  \  _atom_site_type_symbol\n         La1       0.0       0.0       0.0       La \
-  \       \n         N1        0.5       0.5       0.5       N \n_cell_angle_alpha\
-  \                       59.99999999999999\n_cell_angle_beta                    \
-  \    59.99999999999999\n_cell_angle_gamma                       59.99999999999999\n\
-  _cell_length_a                          3.758950000000038\n_cell_length_b      \
-  \                    3.758950000000038\n_cell_length_c                         \
-  \ 3.758950000000038\nloop_\n  _symmetry_equiv_pos_as_xyz\n         'x, y, z' \n\
-  _symmetry_int_tables_number             1\n_symmetry_space_group_name_H-M      \
-  \    'P 1'"
+masses:
+- 138.905
+- 14.007
+numbers:
+- 57
+- 7
+positions:
+- - 0.0
+  - 0.0
+  - 0.0
+- - 0.0
+  - 2.658
+  - 0.0

tests/utils/test_structure/test_get_standard_structure_La_XO_.yml

@@ -1,16 +1,13 @@
-"\n##########################################################################\n# \
-  \              Crystallographic Information Format file\n#               Produced\
-  \ by PyCifRW module\n#\n#  This is a CIF file.  CIF has been adopted by the International\n\
-  #  Union of Crystallography as the standard for data archiving and\n#  transmission.\n\
-  #\n#  For information on this file format, follow the CIF links at\n#  http://www.iucr.org\n\
-  ##########################################################################\n\ndata_0\n\
-  \nloop_\n  _atom_site_label\n  _atom_site_fract_x\n  _atom_site_fract_y\n  _atom_site_fract_z\n\
-  \  _atom_site_type_symbol\n         La1       0.0       0.0       0.0       La \
-  \       \n         O1        0.49999999999999994           0.5       0.5       O\
-  \ \n_cell_angle_alpha                       59.99999999999999\n_cell_angle_beta\
-  \                        59.99999999999999\n_cell_angle_gamma                  \
-  \     59.99999999999999\n_cell_length_a                          3.6515633298742327\n\
-  _cell_length_b                          3.6515633298742327\n_cell_length_c     \
-  \                     3.6515633298742327\nloop_\n  _symmetry_equiv_pos_as_xyz\n\
-  \         'x, y, z' \n_symmetry_int_tables_number             1\n_symmetry_space_group_name_H-M\
-  \          'P 1'"
+masses:
+- 138.905
+- 15.999
+numbers:
+- 57
+- 8
+positions:
+- - 0.0
+  - 0.0
+  - 0.0
+- - 0.0
+  - 2.582
+  - 0.0

tests/utils/test_structure/test_get_standard_structure_Te_DC_.yml

@@ -1,16 +1,13 @@
-"\n##########################################################################\n# \
-  \              Crystallographic Information Format file\n#               Produced\
-  \ by PyCifRW module\n#\n#  This is a CIF file.  CIF has been adopted by the International\n\
-  #  Union of Crystallography as the standard for data archiving and\n#  transmission.\n\
-  #\n#  For information on this file format, follow the CIF links at\n#  http://www.iucr.org\n\
-  ##########################################################################\n\ndata_0\n\
-  \nloop_\n  _atom_site_label\n  _atom_site_fract_x\n  _atom_site_fract_y\n  _atom_site_fract_z\n\
-  \  _atom_site_type_symbol\n         Te1       0.5       0.5       0.5       Te \
-  \       \n         Te2       0.7499999999999931  0.7499999999999929  0.7499999999999931\
-  \  Te\n_cell_angle_alpha                       59.99999999999999\n_cell_angle_beta\
-  \                        59.99999999999999\n_cell_angle_gamma                  \
-  \     59.99999999999999\n_cell_length_a                          5.082361105318261\n\
-  _cell_length_b                          5.082361105318261\n_cell_length_c      \
-  \                    5.082361105318261\nloop_\n  _symmetry_equiv_pos_as_xyz\n  \
-  \       'x, y, z' \n_symmetry_int_tables_number             1\n_symmetry_space_group_name_H-M\
-  \          'P 1'"
+masses:
+- 127.6
+- 127.6
+numbers:
+- 52
+- 52
+positions:
+- - 0.0
+  - 0.0
+  - 3.594
+- - 1.797
+  - 5.391
+  - 1.797

tests/utils/test_structure/test_get_standard_structure_Te_GS_.yml

@@ -1,16 +1,18 @@
-"\n##########################################################################\n# \
-  \              Crystallographic Information Format file\n#               Produced\
-  \ by PyCifRW module\n#\n#  This is a CIF file.  CIF has been adopted by the International\n\
-  #  Union of Crystallography as the standard for data archiving and\n#  transmission.\n\
-  #\n#  For information on this file format, follow the CIF links at\n#  http://www.iucr.org\n\
-  ##########################################################################\n\ndata_0\n\
-  \nloop_\n  _atom_site_label\n  _atom_site_fract_x\n  _atom_site_fract_y\n  _atom_site_fract_z\n\
-  \  _atom_site_type_symbol\n         Te1       0.7303400000000044  0.7303400000000088\
-  \  0.5       Te        \n         Te2       0.9999999999999957  0.26965999999999135\
-  \           0.16666666666666666          Te       \n         Te3       0.26966 \
-  \  0.0       0.8333333333333333  Te \n_cell_angle_alpha                       90.0\n\
-  _cell_angle_beta                        90.0\n_cell_angle_gamma                \
-  \       119.99999999999997\n_cell_length_a                          4.50788\n_cell_length_b\
-  \                          4.507880000000004\n_cell_length_c                   \
-  \       5.96346\nloop_\n  _symmetry_equiv_pos_as_xyz\n         'x, y, z' \n_symmetry_int_tables_number\
-  \             1\n_symmetry_space_group_name_H-M          'P 1'"
+masses:
+- 127.6
+- 127.6
+- 127.6
+numbers:
+- 52
+- 52
+- 52
+positions:
+- - 1.646
+  - 2.851
+  - 2.982
+- - -0.608
+  - 1.053
+  - 0.994
+- - 1.216
+  - 0.0
+  - 4.97