rearrange tests (#11)

* consolidate tests * fix up paths * fix
MolSSI · Apr 17, 2024 · decc009 · decc009
1 parent 48a28cb
commit decc009
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Showing 61 changed files with 14 additions and 15 deletions.
diff --git a/pytest.ini b/pytest.ini
@@ -4,13 +4,11 @@ addopts = --import-mode=importlib
 
 # locations from which test helper fls can be imported
 pythonpath =
-    tests/
-    qcmanybody/models
+    qcmanybody/tests
 
 # test fl locations rel to this fl to use if paths not specified
 testpaths =
-    tests/
-    qcmanybody/models
+    qcmanybody/tests
 
 markers =
     addon: "tests require external non-required software"

diff --git a/qcmanybody/models/manybody_pydv1.py b/qcmanybody/models/manybody_pydv1.py
@@ -487,7 +487,7 @@ class Config(ProtoModel.Config):
     # if/else suppresses a warning about using dynamically generated class as Field type in ManyBodyResults
     ManyBodyResultProperties = create_model(
     "ManyBodyResultProperties",
-    __doc__=manybodyresultproperties_doc,  # needs later pydantic
+    #__doc__=manybodyresultproperties_doc,  # needs later pydantic
     __base__=ProtoModelSkipDefaults,
     **mbprop,
 )

diff --git a/qcmanybody/qcengine.py → qcmanybody/qcengine_helper.py b/qcmanybody/qcengine.py → qcmanybody/qcengine_helper.py
diff --git a/qcmanybody/tests/__init__.py b/qcmanybody/tests/__init__.py
diff --git a/qcmanybody/models/addons.py → qcmanybody/tests/addons.py b/qcmanybody/models/addons.py → qcmanybody/tests/addons.py
diff --git a/tests/common.py → qcmanybody/tests/common.py b/tests/common.py → qcmanybody/tests/common.py
diff --git a/...t_data/h2o_trimer_multi_energy_1.json.zst → ...t_data/h2o_trimer_multi_energy_1.json.zst b/...t_data/h2o_trimer_multi_energy_1.json.zst → ...t_data/h2o_trimer_multi_energy_1.json.zst
diff --git a/...t_data/h2o_trimer_multi_energy_2.json.zst → ...t_data/h2o_trimer_multi_energy_2.json.zst b/...t_data/h2o_trimer_multi_energy_2.json.zst → ...t_data/h2o_trimer_multi_energy_2.json.zst
diff --git a/...data/h2o_trimer_multi_gradient_1.json.zst → ...data/h2o_trimer_multi_gradient_1.json.zst b/...data/h2o_trimer_multi_gradient_1.json.zst → ...data/h2o_trimer_multi_gradient_1.json.zst
diff --git a/...data/h2o_trimer_multi_gradient_2.json.zst → ...data/h2o_trimer_multi_gradient_2.json.zst b/...data/h2o_trimer_multi_gradient_2.json.zst → ...data/h2o_trimer_multi_gradient_2.json.zst
diff --git a/..._data/h2o_trimer_multi_hessian_1.json.zst → ..._data/h2o_trimer_multi_hessian_1.json.zst b/..._data/h2o_trimer_multi_hessian_1.json.zst → ..._data/h2o_trimer_multi_hessian_1.json.zst
diff --git a/..._data/h2o_trimer_multi_hessian_2.json.zst → ..._data/h2o_trimer_multi_hessian_2.json.zst b/..._data/h2o_trimer_multi_hessian_2.json.zst → ..._data/h2o_trimer_multi_hessian_2.json.zst
diff --git a/...ata/h2o_trimer_multi_ss_energy_1.json.zst → ...ata/h2o_trimer_multi_ss_energy_1.json.zst b/...ata/h2o_trimer_multi_ss_energy_1.json.zst → ...ata/h2o_trimer_multi_ss_energy_1.json.zst
diff --git a/...ata/h2o_trimer_multi_ss_energy_2.json.zst → ...ata/h2o_trimer_multi_ss_energy_2.json.zst b/...ata/h2o_trimer_multi_ss_energy_2.json.zst → ...ata/h2o_trimer_multi_ss_energy_2.json.zst
diff --git a/...a/h2o_trimer_multi_ss_gradient_1.json.zst → ...a/h2o_trimer_multi_ss_gradient_1.json.zst b/...a/h2o_trimer_multi_ss_gradient_1.json.zst → ...a/h2o_trimer_multi_ss_gradient_1.json.zst
diff --git a/...a/h2o_trimer_multi_ss_gradient_2.json.zst → ...a/h2o_trimer_multi_ss_gradient_2.json.zst b/...a/h2o_trimer_multi_ss_gradient_2.json.zst → ...a/h2o_trimer_multi_ss_gradient_2.json.zst
diff --git a/...ta/h2o_trimer_multi_ss_hessian_1.json.zst → ...ta/h2o_trimer_multi_ss_hessian_1.json.zst b/...ta/h2o_trimer_multi_ss_hessian_1.json.zst → ...ta/h2o_trimer_multi_ss_hessian_1.json.zst
diff --git a/...ta/h2o_trimer_multi_ss_hessian_2.json.zst → ...ta/h2o_trimer_multi_ss_hessian_2.json.zst b/...ta/h2o_trimer_multi_ss_hessian_2.json.zst → ...ta/h2o_trimer_multi_ss_hessian_2.json.zst
diff --git a/..._data/h2o_trimer_single_energy_1.json.zst → ..._data/h2o_trimer_single_energy_1.json.zst b/..._data/h2o_trimer_single_energy_1.json.zst → ..._data/h2o_trimer_single_energy_1.json.zst
diff --git a/..._data/h2o_trimer_single_energy_2.json.zst → ..._data/h2o_trimer_single_energy_2.json.zst b/..._data/h2o_trimer_single_energy_2.json.zst → ..._data/h2o_trimer_single_energy_2.json.zst
diff --git a/...ata/h2o_trimer_single_gradient_1.json.zst → ...ata/h2o_trimer_single_gradient_1.json.zst b/...ata/h2o_trimer_single_gradient_1.json.zst → ...ata/h2o_trimer_single_gradient_1.json.zst
diff --git a/...ata/h2o_trimer_single_gradient_2.json.zst → ...ata/h2o_trimer_single_gradient_2.json.zst b/...ata/h2o_trimer_single_gradient_2.json.zst → ...ata/h2o_trimer_single_gradient_2.json.zst
diff --git a/...data/h2o_trimer_single_hessian_1.json.zst → ...data/h2o_trimer_single_hessian_1.json.zst b/...data/h2o_trimer_single_hessian_1.json.zst → ...data/h2o_trimer_single_hessian_1.json.zst
diff --git a/...data/h2o_trimer_single_hessian_2.json.zst → ...data/h2o_trimer_single_hessian_2.json.zst b/...data/h2o_trimer_single_hessian_2.json.zst → ...data/h2o_trimer_single_hessian_2.json.zst
diff --git a/tests/generate_component_data.py → qcmanybody/tests/generate_component_data.py b/tests/generate_component_data.py → qcmanybody/tests/generate_component_data.py
diff --git a/.../ref_data/h2o_trimer_multi_gradient_1.inp → .../ref_data/h2o_trimer_multi_gradient_1.inp b/.../ref_data/h2o_trimer_multi_gradient_1.inp → .../ref_data/h2o_trimer_multi_gradient_1.inp
diff --git a/...data/h2o_trimer_multi_gradient_1.json.zst → ...data/h2o_trimer_multi_gradient_1.json.zst b/...data/h2o_trimer_multi_gradient_1.json.zst → ...data/h2o_trimer_multi_gradient_1.json.zst
diff --git a/..._data/h2o_trimer_multi_gradient_1.out.zst → ..._data/h2o_trimer_multi_gradient_1.out.zst b/..._data/h2o_trimer_multi_gradient_1.out.zst → ..._data/h2o_trimer_multi_gradient_1.out.zst
diff --git a/.../ref_data/h2o_trimer_multi_gradient_2.inp → .../ref_data/h2o_trimer_multi_gradient_2.inp b/.../ref_data/h2o_trimer_multi_gradient_2.inp → .../ref_data/h2o_trimer_multi_gradient_2.inp
diff --git a/...data/h2o_trimer_multi_gradient_2.json.zst → ...data/h2o_trimer_multi_gradient_2.json.zst b/...data/h2o_trimer_multi_gradient_2.json.zst → ...data/h2o_trimer_multi_gradient_2.json.zst
diff --git a/..._data/h2o_trimer_multi_gradient_2.out.zst → ..._data/h2o_trimer_multi_gradient_2.out.zst b/..._data/h2o_trimer_multi_gradient_2.out.zst → ..._data/h2o_trimer_multi_gradient_2.out.zst
diff --git a/...s/ref_data/h2o_trimer_multi_hessian_1.inp → ...s/ref_data/h2o_trimer_multi_hessian_1.inp b/...s/ref_data/h2o_trimer_multi_hessian_1.inp → ...s/ref_data/h2o_trimer_multi_hessian_1.inp
diff --git a/...s/ref_data/h2o_trimer_multi_hessian_2.inp → ...s/ref_data/h2o_trimer_multi_hessian_2.inp b/...s/ref_data/h2o_trimer_multi_hessian_2.inp → ...s/ref_data/h2o_trimer_multi_hessian_2.inp
diff --git a/...f_data/h2o_trimer_multi_ss_gradient_1.inp → ...f_data/h2o_trimer_multi_ss_gradient_1.inp b/...f_data/h2o_trimer_multi_ss_gradient_1.inp → ...f_data/h2o_trimer_multi_ss_gradient_1.inp
diff --git a/...a/h2o_trimer_multi_ss_gradient_1.json.zst → ...a/h2o_trimer_multi_ss_gradient_1.json.zst b/...a/h2o_trimer_multi_ss_gradient_1.json.zst → ...a/h2o_trimer_multi_ss_gradient_1.json.zst
diff --git a/...ta/h2o_trimer_multi_ss_gradient_1.out.zst → ...ta/h2o_trimer_multi_ss_gradient_1.out.zst b/...ta/h2o_trimer_multi_ss_gradient_1.out.zst → ...ta/h2o_trimer_multi_ss_gradient_1.out.zst
diff --git a/...f_data/h2o_trimer_multi_ss_gradient_2.inp → ...f_data/h2o_trimer_multi_ss_gradient_2.inp b/...f_data/h2o_trimer_multi_ss_gradient_2.inp → ...f_data/h2o_trimer_multi_ss_gradient_2.inp
diff --git a/...a/h2o_trimer_multi_ss_gradient_2.json.zst → ...a/h2o_trimer_multi_ss_gradient_2.json.zst b/...a/h2o_trimer_multi_ss_gradient_2.json.zst → ...a/h2o_trimer_multi_ss_gradient_2.json.zst
diff --git a/...ta/h2o_trimer_multi_ss_gradient_2.out.zst → ...ta/h2o_trimer_multi_ss_gradient_2.out.zst b/...ta/h2o_trimer_multi_ss_gradient_2.out.zst → ...ta/h2o_trimer_multi_ss_gradient_2.out.zst
diff --git a/...ef_data/h2o_trimer_multi_ss_hessian_1.inp → ...ef_data/h2o_trimer_multi_ss_hessian_1.inp b/...ef_data/h2o_trimer_multi_ss_hessian_1.inp → ...ef_data/h2o_trimer_multi_ss_hessian_1.inp
diff --git a/...ef_data/h2o_trimer_multi_ss_hessian_2.inp → ...ef_data/h2o_trimer_multi_ss_hessian_2.inp b/...ef_data/h2o_trimer_multi_ss_hessian_2.inp → ...ef_data/h2o_trimer_multi_ss_hessian_2.inp
diff --git a/...ref_data/h2o_trimer_single_gradient_1.inp → ...ref_data/h2o_trimer_single_gradient_1.inp b/...ref_data/h2o_trimer_single_gradient_1.inp → ...ref_data/h2o_trimer_single_gradient_1.inp
diff --git a/...ata/h2o_trimer_single_gradient_1.json.zst → ...ata/h2o_trimer_single_gradient_1.json.zst b/...ata/h2o_trimer_single_gradient_1.json.zst → ...ata/h2o_trimer_single_gradient_1.json.zst
diff --git a/...data/h2o_trimer_single_gradient_1.out.zst → ...data/h2o_trimer_single_gradient_1.out.zst b/...data/h2o_trimer_single_gradient_1.out.zst → ...data/h2o_trimer_single_gradient_1.out.zst
diff --git a/...ref_data/h2o_trimer_single_gradient_2.inp → ...ref_data/h2o_trimer_single_gradient_2.inp b/...ref_data/h2o_trimer_single_gradient_2.inp → ...ref_data/h2o_trimer_single_gradient_2.inp
diff --git a/...ata/h2o_trimer_single_gradient_2.json.zst → ...ata/h2o_trimer_single_gradient_2.json.zst b/...ata/h2o_trimer_single_gradient_2.json.zst → ...ata/h2o_trimer_single_gradient_2.json.zst
diff --git a/...data/h2o_trimer_single_gradient_2.out.zst → ...data/h2o_trimer_single_gradient_2.out.zst b/...data/h2o_trimer_single_gradient_2.out.zst → ...data/h2o_trimer_single_gradient_2.out.zst
diff --git a/.../ref_data/h2o_trimer_single_hessian_1.inp → .../ref_data/h2o_trimer_single_hessian_1.inp b/.../ref_data/h2o_trimer_single_hessian_1.inp → .../ref_data/h2o_trimer_single_hessian_1.inp
diff --git a/...data/h2o_trimer_single_hessian_1.json.zst → ...data/h2o_trimer_single_hessian_1.json.zst b/...data/h2o_trimer_single_hessian_1.json.zst → ...data/h2o_trimer_single_hessian_1.json.zst
diff --git a/..._data/h2o_trimer_single_hessian_1.out.zst → ..._data/h2o_trimer_single_hessian_1.out.zst b/..._data/h2o_trimer_single_hessian_1.out.zst → ..._data/h2o_trimer_single_hessian_1.out.zst
diff --git a/.../ref_data/h2o_trimer_single_hessian_2.inp → .../ref_data/h2o_trimer_single_hessian_2.inp b/.../ref_data/h2o_trimer_single_hessian_2.inp → .../ref_data/h2o_trimer_single_hessian_2.inp
diff --git a/...data/h2o_trimer_single_hessian_2.json.zst → ...data/h2o_trimer_single_hessian_2.json.zst b/...data/h2o_trimer_single_hessian_2.json.zst → ...data/h2o_trimer_single_hessian_2.json.zst
diff --git a/..._data/h2o_trimer_single_hessian_2.out.zst → ..._data/h2o_trimer_single_hessian_2.out.zst b/..._data/h2o_trimer_single_hessian_2.out.zst → ..._data/h2o_trimer_single_hessian_2.out.zst
diff --git a/qcmanybody/models/test_mbe_he4_multilevel.py → qcmanybody/tests/test_mbe_he4_multilevel.py b/qcmanybody/models/test_mbe_he4_multilevel.py → qcmanybody/tests/test_mbe_he4_multilevel.py
@@ -12,8 +12,8 @@
 from qcmanybody.models.qcng_computer import ManyBodyComputerQCNG, qcvars_to_manybodyproperties
 
 import qcengine as qcng
-from addons import using
-from test_mbe_he4_singlelevel import sumdict
+from .addons import using
+from .test_mbe_he4_singlelevel import sumdict as sumdict_single
 
 def skprop(qcvar):
     # qcng: return qcng.procedures.manybody.qcvars_to_manybodyproperties[qcvar]
@@ -321,6 +321,7 @@ def mbe_data_multilevel_631g():
         },
     },
 }
+sumdict = copy.deepcopy(sumdict_single)
 sumdict.update(sumdict_multi)
 
 

diff --git a/...nybody/models/test_mbe_he4_singlelevel.py → qcmanybody/tests/test_mbe_he4_singlelevel.py b/...nybody/models/test_mbe_he4_singlelevel.py → qcmanybody/tests/test_mbe_he4_singlelevel.py
@@ -11,7 +11,7 @@
 from qcmanybody.models.qcng_computer import ManyBodyComputerQCNG, qcvars_to_manybodyproperties
 
 import qcengine as qcng
-from addons import using
+from .addons import using
 
 def skprop(qcvar):
     # qcng: return qcng.procedures.manybody.qcvars_to_manybodyproperties[qcvar]

diff --git a/qcmanybody/models/test_mbe_keywords.py → qcmanybody/tests/test_mbe_keywords.py b/qcmanybody/models/test_mbe_keywords.py → qcmanybody/tests/test_mbe_keywords.py
diff --git a/tests/test_multi.py → qcmanybody/tests/test_multi.py b/tests/test_multi.py → qcmanybody/tests/test_multi.py
@@ -2,8 +2,8 @@
 
 from qcmanybody import ManyBodyCalculator
 from qcmanybody.models import BsseEnum
-from common import mol_h2o_3
-from utils import load_ref_data, compare_results, load_component_data
+from .common import mol_h2o_3
+from .utils import load_ref_data, compare_results, load_component_data
 
 
 @pytest.mark.parametrize(

diff --git a/tests/test_multi_ss.py → qcmanybody/tests/test_multi_ss.py b/tests/test_multi_ss.py → qcmanybody/tests/test_multi_ss.py
@@ -4,8 +4,8 @@
 
 from qcmanybody import ManyBodyCalculator
 from qcmanybody.models import BsseEnum
-from common import mol_h2o_3
-from utils import load_ref_data, compare_results, load_component_data
+from .common import mol_h2o_3
+from .utils import load_ref_data, compare_results, load_component_data
 
 this_dir = os.path.dirname(os.path.abspath(__file__))
 

diff --git a/tests/test_single.py → qcmanybody/tests/test_single.py b/tests/test_single.py → qcmanybody/tests/test_single.py
@@ -2,8 +2,8 @@
 
 from qcmanybody import ManyBodyCalculator
 from qcmanybody.models import BsseEnum
-from common import mol_h2o_3
-from utils import load_ref_data, compare_results, load_component_data
+from .common import mol_h2o_3
+from .utils import load_ref_data, compare_results, load_component_data
 
 
 @pytest.mark.parametrize(

diff --git a/qcmanybody/models/test_utils.py → qcmanybody/tests/test_utils.py b/qcmanybody/models/test_utils.py → qcmanybody/tests/test_utils.py
diff --git a/tests/utils.py → qcmanybody/tests/utils.py b/tests/utils.py → qcmanybody/tests/utils.py
@@ -62,7 +62,7 @@ def load_component_data(file_base):
 
 
 def generate_component_data(mol, levels, specifications, bsse_type, return_total_data, out_filename):
-    from qcmanybody.qcengine import run_qcengine_base
+    from qcmanybody.qcengine_helper import run_qcengine_base
 
     mc, component_results = run_qcengine_base(mol, levels, specifications, bsse_type, return_total_data)