Rework base parser test to water

kmlefran · Jan 23, 2024 · 716c80c · 716c80c
1 parent 8e42df2
commit 716c80c
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Showing 18 changed files with 375,840 additions and 1,062 deletions.
diff --git a/tests/conftest.py b/tests/conftest.py
@@ -166,7 +166,6 @@ def _generate_calc_job_node(  # pylint:disable=too-many-arguments
         if test_name is not None:
             basepath = os.path.dirname(os.path.abspath(__file__))
             filename = os.path.join(entry_point_name, test_name)
-            print(filename)
             filepath_folder = os.path.join(basepath, "parsers", "fixtures", filename)
             filepath_input = os.path.join(filepath_folder, "aiida.in")
 
@@ -226,7 +225,7 @@ def _generate_calc_job_node(  # pylint:disable=too-many-arguments
         if filepath_folder:
             retrieved = orm.FolderData()
             retrieved.base.repository.put_object_from_tree(filepath_folder)
-
+            print(retrieved.list_object_names())
             # Remove files that are supposed to be only present in the retrieved temporary folder
             if retrieve_temporary:
                 for filename in filenames:

diff --git a/tests/parsers/fixtures/aimall.aimqb/default/aiida.sum b/tests/parsers/fixtures/aimall.aimqb/default/aiida.sum
diff --git a/tests/parsers/fixtures/aimall.aimqb/default/aiida_atomicfiles/h1.inp b/tests/parsers/fixtures/aimall.aimqb/default/aiida_atomicfiles/h1.inp
diff --git a/tests/parsers/fixtures/aimall.aimqb/default/aiida_atomicfiles/h1.int b/tests/parsers/fixtures/aimall.aimqb/default/aiida_atomicfiles/h1.int
diff --git a/tests/parsers/fixtures/aimall.aimqb/default/aiida_atomicfiles/h2.agpviz b/tests/parsers/fixtures/aimall.aimqb/default/aiida_atomicfiles/h2.agpviz
diff --git a/tests/parsers/fixtures/aimall.aimqb/default/aiida_atomicfiles/h2.iasviz b/tests/parsers/fixtures/aimall.aimqb/default/aiida_atomicfiles/h2.iasviz
diff --git a/tests/parsers/fixtures/aimall.aimqb/default/aiida_atomicfiles/h2.inp b/tests/parsers/fixtures/aimall.aimqb/default/aiida_atomicfiles/h2.inp
@@ -3,9 +3,12 @@ H2
 Auto
 Critical Point Data
   1  0  0
-  4.25140469099550E-17  0.00000000000000E+00  1.56271704054169E-17 H1
+  3.87827005269859E-19  1.15228936968740E+00 -6.69736533337040E-01 O1
 0 0
 Options
-Integer  1
+Integer  4
 42 1
+11 2
+49 1
+52 1
 Real  0
diff --git a/tests/parsers/fixtures/aimall.aimqb/default/aiida_atomicfiles/h2.int b/tests/parsers/fixtures/aimall.aimqb/default/aiida_atomicfiles/h2.int
diff --git a/tests/parsers/fixtures/aimall.aimqb/default/aiida_atomicfiles/h3.agpviz b/tests/parsers/fixtures/aimall.aimqb/default/aiida_atomicfiles/h3.agpviz
diff --git a/tests/parsers/fixtures/aimall.aimqb/default/aiida_atomicfiles/h3.iasviz b/tests/parsers/fixtures/aimall.aimqb/default/aiida_atomicfiles/h3.iasviz
diff --git a/tests/parsers/fixtures/aimall.aimqb/default/aiida_atomicfiles/h3.inp b/tests/parsers/fixtures/aimall.aimqb/default/aiida_atomicfiles/h3.inp
@@ -0,0 +1,14 @@
+ Title Card Required
+H3
+Auto
+Critical Point Data
+  1  0  0
+ -1.47374938389424E-16 -1.15228936968740E+00 -6.69736533337040E-01 O1
+0 0
+Options
+Integer  4
+42 1
+11 2
+49 1
+52 1
+Real  0
diff --git a/tests/parsers/fixtures/aimall.aimqb/default/aiida_atomicfiles/h3.int b/tests/parsers/fixtures/aimall.aimqb/default/aiida_atomicfiles/h3.int