patch up v1, vdev testing (#73)

loriab · web-flow · commit 76617fbe14b3 · 2020-08-13T09:46:11.000-04:00
* patch up v1, vdev testing

* Update versions.py

* Update versions.py

* Update setup.py
diff --git a/qcschema/versions.py b/qcschema/versions.py
@@ -3,11 +3,16 @@
 from the development branch
 """
 
+import json
 import os
+try:
+    from pathlib import Path
+except ImportError:
+    from pathlib2 import Path
 
 from . import dev
 
-_data_path = os.path.dirname(__file__)
+_data_path = Path(__file__).resolve().parent / "data"
 
 _input_version_list = ["dev", 1]
 _output_version_list = ["dev", 1]
@@ -28,9 +33,8 @@ def _load_schema(schema_type, version):
     else:
         raise KeyError("Schema type %s not understood." % schema_type)
 
-    fpath = os.path.join(_data_path, "v" + str(version), fname)
-    with open(fpath, "r") as handle:
-        ret = json.loads(handle)
+    fpath = _data_path / ("v" + str(version)) / fname
+    ret = json.loads(fpath.read_text())
 
     return ret
 
diff --git a/setup.py b/setup.py
@@ -6,11 +6,12 @@
         version="1",
         description='A schema for quantum chemistry',
         author='',
-        url="https://github.com/MolSSI/QC_JSON_Schema",
+        url="https://github.com/MolSSI/QCSchema",
         license='',
         packages=setuptools.find_packages(),
         install_requires=[
             'jsonschema',
+            'pathlib2; python_version < "3.5"',  # redundant with jsonschema
         ],
         extras_require={
             'docs': [
diff --git a/tests/basis/waterZr_energy_B3LYP_STO3G_DEF2_input.json b/tests/basis/waterZr_energy_B3LYP_STO3G_DEF2_input.json
@@ -1,6 +1,6 @@
 {
   "schema_name": "qc_schema_input",
-  "schema_version": 1,
+  "schema_version": 2,
   "molecule": {
     "schema_name": "qcschema_molecule",
     "schema_version": 2,
diff --git a/tests/basis/water_energy_B3LYP_631G_input.json b/tests/basis/water_energy_B3LYP_631G_input.json
@@ -1,6 +1,6 @@
 {
   "schema_name": "qc_schema_input",
-  "schema_version": 1,
+  "schema_version": 2,
   "molecule": {
     "schema_name": "qcschema_molecule",
     "schema_version": 2,
diff --git a/tests/simple/water_energy_CCSD_PRT_PR_input.json b/tests/simple/water_energy_CCSD_PRT_PR_input.json
@@ -1,5 +1,5 @@
 {
-  "schema_name": "qcschema_input",
+  "schema_name": "qc_schema_input",
   "schema_version": 1,
   "molecule": {
     "schema_name": "qcschema_molecule",
diff --git a/tests/simple/water_energy_CCSD_PRT_PR_output.json b/tests/simple/water_energy_CCSD_PRT_PR_output.json
@@ -1,6 +1,6 @@
 {
-  "schema_name": "qcschema_output",
-  "schema_version": 1,
+  "schema_name": "qc_schema_output",
+  "schema_version": 2,
   "molecule": {
     "schema_name": "qcschema_molecule",
     "schema_version": 2,
diff --git a/tests/simple/water_energy_CCSD_input.json b/tests/simple/water_energy_CCSD_input.json
@@ -1,5 +1,5 @@
 {
-  "schema_name": "qcschema_input",
+  "schema_name": "qc_schema_input",
   "schema_version": 1,
   "molecule": {
     "schema_name": "qcschema_molecule",
diff --git a/tests/simple/water_energy_CCSD_output.json b/tests/simple/water_energy_CCSD_output.json
@@ -1,6 +1,6 @@
 {
-  "schema_name": "qcschema_output",
-  "schema_version": 1,
+  "schema_name": "qc_schema_output",
+  "schema_version": 2,
   "molecule": {
     "schema_name": "qcschema_molecule",
     "schema_version": 2,
diff --git a/tests/simple/water_energy_MP2_input.json b/tests/simple/water_energy_MP2_input.json
@@ -1,5 +1,5 @@
 {
-  "schema_name": "qcschema_input",
+  "schema_name": "qc_schema_input",
   "schema_version": 1,
   "molecule": {
     "schema_name": "qcschema_molecule",
diff --git a/tests/simple/water_energy_MP2_output.json b/tests/simple/water_energy_MP2_output.json
@@ -1,6 +1,6 @@
 {
-  "schema_name": "qcschema_output",
-  "schema_version": 1,
+  "schema_name": "qc_schema_output",
+  "schema_version": 2,
   "molecule": {
     "schema_name": "qcschema_molecule",
     "schema_version": 2,
diff --git a/tests/test_schema.py b/tests/test_schema.py
@@ -17,7 +17,11 @@
 def test_simple_input(version, testfile):
 
     example = test_helpers.get_test(testfile)
-    qcschema.validate(example, "input")
+    if isinstance(version, int) and version < example["schema_version"]:
+        with pytest.raises(jsonschema.exceptions.ValidationError):
+            qcschema.validate(example, "input", version=version)
+    else:
+        qcschema.validate(example, "input", version=version)
 
 ### Test input validation errors
 simple_output = test_helpers.list_tests("simple", matcher="output")
@@ -28,7 +32,12 @@ def test_simple_input(version, testfile):
 def test_simple_output(version, testfile):
 
     example = test_helpers.get_test(testfile)
-    qcschema.validate(example, "output")
+
+    if isinstance(version, int) and version < example["schema_version"]:
+        with pytest.raises(jsonschema.exceptions.ValidationError):
+            qcschema.validate(example, "output", version=version)
+    else:
+        qcschema.validate(example, "output", version=version)
 
 
 
@@ -41,7 +50,11 @@ def test_simple_output(version, testfile):
 def test_simple_basis_input(version, testfile):
 
     example = test_helpers.get_test(testfile)
-    qcschema.validate(example, "input")
+    if isinstance(version, int) and version < example["schema_version"]:
+        with pytest.raises(jsonschema.exceptions.ValidationError):
+            qcschema.validate(example, "input", version=version)
+    else:
+        qcschema.validate(example, "input", version=version)
 
 
 
@@ -54,4 +67,8 @@ def test_simple_basis_input(version, testfile):
 def test_wavefunction_output(version, testfile):
 
     example = test_helpers.get_test(testfile)
-    qcschema.validate(example, "output")
+    if isinstance(version, int) and version < example["schema_version"]:
+        with pytest.raises(jsonschema.exceptions.ValidationError):
+            qcschema.validate(example, "output", version=version)
+    else:
+        qcschema.validate(example, "output", version=version)

Original file line number	Diff line number	Diff line change
`@@ -1,6 +1,6 @@`
`1`	`1`	`{`
`2`	`2`	`"schema_name": "qc_schema_input",`
`3`		`- "schema_version": 1,`
	`3`	`+ "schema_version": 2,`
`4`	`4`	`"molecule": {`
`5`	`5`	`"schema_name": "qcschema_molecule",`
`6`	`6`	`"schema_version": 2,`
Original file line number	Diff line number	Diff line change
`@@ -1,5 +1,5 @@`
`1`	`1`	`{`
`2`		`- "schema_name": "qcschema_input",`
	`2`	`+ "schema_name": "qc_schema_input",`
`3`	`3`	`"schema_version": 1,`
`4`	`4`	`"molecule": {`
`5`	`5`	`"schema_name": "qcschema_molecule",`
Original file line number	Diff line number	Diff line change
`@@ -1,6 +1,6 @@`
`1`	`1`	`{`
`2`		`- "schema_name": "qcschema_output",`
`3`		`- "schema_version": 1,`
	`2`	`+ "schema_name": "qc_schema_output",`
	`3`	`+ "schema_version": 2,`
`4`	`4`	`"molecule": {`
`5`	`5`	`"schema_name": "qcschema_molecule",`
`6`	`6`	`"schema_version": 2,`