Validator overhaul

.github/workflows/deps_lint.yml

@@ -199,12 +199,25 @@ jobs:
     - name: Run previously skipped tests for adapter conversion
       run: pytest -rs -vvv --cov=./optimade/ --cov-report=xml --cov-append tests/adapters/
 
+    - name: Run tests for validator only to assess coverage
+      if: matrix.python-version == 3.8
+      run: pytest -rs --cov=./optimade/ --cov-report=xml:validator_cov.xml tests/server/test_server_validation.py
+
     - name: Upload coverage to Codecov
       if: matrix.python-version == 3.8 && github.repository == 'Materials-Consortia/optimade-python-tools'
       uses: codecov/codecov-action@v1
       with:
+        name: project
         file: ./coverage.xml
-        flags: unittests
+        flags: project
+
+    - name: Upload validator coverage to Codecov
+      if: matrix.python-version == 3.8 && github.repository == 'Materials-Consortia/optimade-python-tools'
+      uses: codecov/codecov-action@v1
+      with:
+        name: validator
+        file: ./validator_cov.xml
+        flags: validator
 
   docs:
     runs-on: ubuntu-latest

docs/api_reference/validator/config.md

@@ -0,0 +1,3 @@
+# config
+
+::: optimade.validator.config

docs/api_reference/validator/utils.md

@@ -0,0 +1,3 @@
+# utils
+
+::: optimade.validator.utils

optimade/validator/__init__.py

@@ -104,7 +104,7 @@ def validate():
     )
 
     try:
-        validator.main()
+        validator.validate_implementation()
     # catch and print internal exceptions, exiting with non-zero error code
     except Exception:
         traceback.print_exc()

optimade/validator/config.py

@@ -0,0 +1,214 @@
+""" This submodule defines constant values and definitions
+from the OPTIMADE specification for use by the validator.
+
+The `VALIDATOR_CONFIG` object can be imported and modified
+before calling the valiator inside a Python script to customise
+the hardcoded values.
+
+"""
+
+from typing import Dict, Any, Set
+from pydantic import BaseSettings, Field
+
+from optimade.models import InfoResponse, IndexInfoResponse, DataType
+from optimade.validator.utils import (
+    ValidatorLinksResponse,
+    ValidatorReferenceResponseOne,
+    ValidatorReferenceResponseMany,
+    ValidatorStructureResponseOne,
+    ValidatorStructureResponseMany,
+)
+
+_NON_ENTRY_ENDPOINTS = ("info", "links", "versions")
+
+
+_RESPONSE_CLASSES = {
+    "references": ValidatorReferenceResponseMany,
+    "references/": ValidatorReferenceResponseOne,
+    "structures": ValidatorStructureResponseMany,
+    "structures/": ValidatorStructureResponseOne,
+    "info": InfoResponse,
+    "links": ValidatorLinksResponse,
+}
+
+_RESPONSE_CLASSES_INDEX = {
+    "info": IndexInfoResponse,
+    "links": ValidatorLinksResponse,
+}
+
+# This dictionary will eventually be set by getting the fields from response_classes directly
+_PROPERTIES = {
+    "structures": {
+        "MUST": (
+            "id",
+            "type",
+            "structure_features",
+        ),
+        "SHOULD": (
+            "last_modified",
+            "elements",
+            "nelements",
+            "elements_ratios",
+            "chemical_formula_descriptive",
+            "chemical_formula_reduced",
+            "chemical_formula_anonymous",
+            "dimension_types",
+            "nperiodic_dimensions",
+            "lattice_vectors",
+            "cartesian_site_positions",
+            "nsites",
+            "species_at_sites",
+            "species",
+        ),
+        "OPTIONAL": (
+            "immutable_id",
+            "chemical_formula_hill",
+            "assemblies",
+        ),
+    },
+    "references": {
+        "MUST": ("id", "type"),
+        "SHOULD": (),
+        "OPTIONAL": (
+            "last_modified",
+            "immutable_id",
+            "address",
+            "annote",
+            "booktitle",
+            "chapter",
+            "crossref",
+            "edition",
+            "howpublished",
+            "institution",
+            "journal",
+            "key",
+            "month",
+            "note",
+            "number",
+            "organization",
+            "pages",
+            "publisher",
+            "school",
+            "series",
+            "title",
+            "volume",
+            "year",
+            "bib_type",
+            "authors",
+            "editors",
+            "doi",
+            "url",
+        ),
+    },
+}
+
+_UNIQUE_PROPERTIES = ("id", "immutable_id")
+
+_INCLUSIVE_OPERATORS = {
+    DataType.STRING: (
+        "=",
+        "<=",
+        ">=",
+        "CONTAINS",
+        "STARTS WITH",
+        "STARTS",
+        "ENDS WITH",
+        "ENDS",
+    ),
+    DataType.TIMESTAMP: (
+        "=",
+        "<=",
+        ">=",
+        "CONTAINS",
+        "STARTS WITH",
+        "STARTS",
+        "ENDS WITH",
+        "ENDS",
+    ),
+    DataType.INTEGER: (
+        "=",
+        "<=",
+        ">=",
+    ),
+    DataType.FLOAT: (
+        "=",
+        "<=",
+        ">=",
+    ),
+    DataType.LIST: ("HAS", "HAS ALL", "HAS ANY"),
+}
+
+exclusive_ops = ("!=", "<", ">")
+
+_EXCLUSIVE_OPERATORS = {
+    DataType.STRING: exclusive_ops,
+    DataType.TIMESTAMP: exclusive_ops,
+    DataType.FLOAT: exclusive_ops,
+    DataType.INTEGER: exclusive_ops,
+    DataType.LIST: (),
+}
+
+
+class ValidatorConfig(BaseSettings):
+    """This class stores validator config parameters in a way that
+    can be easily modified for testing niche implementations. Many
+    of these fields are determined by the specification directly,
+    but it may be desirable to modify them in certain cases.
+
+    """
+
+    response_classes: Dict[str, Any] = Field(
+        _RESPONSE_CLASSES,
+        description="Dictionary containing the mapping between endpoints and response classes for the main database",
+    )
+
+    response_classes_index: Dict[str, Any] = Field(
+        _RESPONSE_CLASSES_INDEX,
+        description="Dictionary containing the mapping between endpoints and response classes for the index meta-database",
+    )
+
+    entry_properties: Dict[str, Dict[str, Set[str]]] = Field(
+        _PROPERTIES,
+        description=(
+            "Nested dictionary of endpoints -> support level -> list of field names. "
+            "This field will be deprecated once the machinery to read the support levels of fields from their models directly is implemented."
+        ),
+    )
+
+    unique_properties: Set[str] = Field(
+        _UNIQUE_PROPERTIES,
+        description=(
+            "Fields that should be treated as unique indexes for all endpoints, "
+            "i.e. fields on which filters should return at most one entry."
+        ),
+    )
+
+    inclusive_operators: Dict[DataType, Set[str]] = Field(
+        _INCLUSIVE_OPERATORS,
+        description=(
+            "Dictionary mapping OPTIMADE `DataType`s to a list of operators that are 'inclusive', "
+            "i.e. those that should return entries with the matching value from the filter."
+        ),
+    )
+
+    exclusive_operators: Dict[DataType, Set[str]] = Field(
+        _EXCLUSIVE_OPERATORS,
+        description=(
+            "Dictionary mapping OPTIMADE `DataType`s to a list of operators that are 'exclusive', "
+            "i.e. those that should not return entries with the matching value from the filter."
+        ),
+    )
+
+    links_endpoint: str = Field("links", description="The name of the links endpoint")
+    versions_endpoint: str = Field(
+        "versions", description="The name of the versions endpoint"
+    )
+
+    info_endpoint: str = Field("info", description="The name of the info endpoint")
+    non_entry_endpoints: Set[str] = Field(
+        _NON_ENTRY_ENDPOINTS,
+        description="The list specification-mandated endpoint names that do not contain entries",
+    )
+
+
+VALIDATOR_CONFIG = ValidatorConfig()