Release v0.18.0 - Changelog

CHANGELOG.md

@@ -1,9 +1,39 @@
 # Changelog
 
+## [v0.18.0](https://github.com/Materials-Consortia/optimade-python-tools/tree/v0.18.0) (2022-05-29)
+
+[Full Changelog](https://github.com/Materials-Consortia/optimade-python-tools/compare/v0.17.2...v0.18.0)
+
+This is a feature release that includes the new `optimade.client.OptimadeClient` class, a client capable asynchronously querying multiple OPTIMADE APIs simultaneously.
+It also contains a patch for the OPTIMADE models that allows them to be used with more recent FastAPI versions without breaking OpenAPI 3.0 compatibility.
+Other changes can be found below.
+This release includes improvements to the validator to catch more cases where OPTIMADE APIs are only partially implemented.
+Previously, APIs that did not support filtering, pagination or limiting response fields at all (i.e., the query parameter is simply ignored) would pass most validation tests erroneously in some unlucky situations (#1180).
+
+**Implemented enhancements:**
+
+- The validator should use a custom `User-Agent` header [\#1187](https://github.com/Materials-Consortia/optimade-python-tools/issues/1187)
+- Suggestion to include an OPTIMADE python API client [\#932](https://github.com/Materials-Consortia/optimade-python-tools/issues/932)
+- Implementation of an OPTIMADE client [\#1154](https://github.com/Materials-Consortia/optimade-python-tools/pull/1154) ([ml-evs](https://github.com/ml-evs))
+
+**Fixed bugs:**
+
+- `OptimadeClient` crashes if an index meta-database is down [\#1196](https://github.com/Materials-Consortia/optimade-python-tools/issues/1196)
+- Catch connection errors when populating client database list [\#1197](https://github.com/Materials-Consortia/optimade-python-tools/pull/1197) ([ml-evs](https://github.com/ml-evs))
+
+**Merged pull requests:**
+
+- Add a clearer error message on when trying to use client with missing deps [\#1200](https://github.com/Materials-Consortia/optimade-python-tools/pull/1200) ([ml-evs](https://github.com/ml-evs))
+- Use a custom `User-Agent` with validator [\#1189](https://github.com/Materials-Consortia/optimade-python-tools/pull/1189) ([ml-evs](https://github.com/ml-evs))
+- Syntactic tweaks to models and schemas for compatibility with `fastapi>0.66` [\#1131](https://github.com/Materials-Consortia/optimade-python-tools/pull/1131) ([ml-evs](https://github.com/ml-evs))
+
 ## [v0.17.2](https://github.com/Materials-Consortia/optimade-python-tools/tree/v0.17.2) (2022-05-21)
 
 [Full Changelog](https://github.com/Materials-Consortia/optimade-python-tools/compare/v0.17.1...v0.17.2)
 
+This release includes improvements to the validator to catch more cases where OPTIMADE APIs are only partially implemented.
+Previously, APIs that did not support filtering, pagination or limiting response fields at all (i.e., the query parameter is simply ignored) would pass most validation tests erroneously in some unlucky situations (#1180).
+
 **Fixed bugs:**
 
 - Server validation incorrectly passes with various unimplemented features [\#1180](https://github.com/Materials-Consortia/optimade-python-tools/issues/1180)

docs/static/default_config.json

@@ -13,7 +13,7 @@
     "base_url": null,
     "implementation": {
         "name": "OPTIMADE Python Tools",
-        "version": "0.17.2",
+        "version": "0.18.0",
         "source_url": "https://github.com/Materials-Consortia/optimade-python-tools",
         "maintainer": {"email": "dev@optimade.org"}
     },

openapi/index_openapi.json

@@ -2,7 +2,7 @@
   "openapi": "3.0.2",
   "info": {
     "title": "OPTIMADE API - Index meta-database",
-    "description": "The [Open Databases Integration for Materials Design (OPTIMADE) consortium](https://www.optimade.org/) aims to make materials databases interoperational by developing a common REST API.\nThis is the \"special\" index meta-database.\n\nThis specification is generated using [`optimade-python-tools`](https://github.com/Materials-Consortia/optimade-python-tools/tree/v0.17.2) v0.17.2.",
+    "description": "The [Open Databases Integration for Materials Design (OPTIMADE) consortium](https://www.optimade.org/) aims to make materials databases interoperational by developing a common REST API.\nThis is the \"special\" index meta-database.\n\nThis specification is generated using [`optimade-python-tools`](https://github.com/Materials-Consortia/optimade-python-tools/tree/v0.18.0) v0.18.0.",
     "version": "1.1.0"
   },
   "paths": {

openapi/openapi.json

@@ -2,7 +2,7 @@
   "openapi": "3.0.2",
   "info": {
     "title": "OPTIMADE API",
-    "description": "The [Open Databases Integration for Materials Design (OPTIMADE) consortium](https://www.optimade.org/) aims to make materials databases interoperational by developing a common REST API.\n\nThis specification is generated using [`optimade-python-tools`](https://github.com/Materials-Consortia/optimade-python-tools/tree/v0.17.2) v0.17.2.",
+    "description": "The [Open Databases Integration for Materials Design (OPTIMADE) consortium](https://www.optimade.org/) aims to make materials databases interoperational by developing a common REST API.\n\nThis specification is generated using [`optimade-python-tools`](https://github.com/Materials-Consortia/optimade-python-tools/tree/v0.18.0) v0.18.0.",
     "version": "1.1.0"
   },
   "paths": {
@@ -3365,9 +3365,9 @@
               "type": "number"
             },
             "description": "If present MUST be a list of floats expressed in a.m.u.\nElements denoting vacancies MUST have masses equal to 0.",
+            "x-optimade-unit": "a.m.u.",
             "x-optimade-support": "optional",
-            "x-optimade-queryable": "optional",
-            "x-optimade-unit": "a.m.u."
+            "x-optimade-queryable": "optional"
           },
           "original_name": {
             "title": "Original Name",
@@ -3645,9 +3645,9 @@
             },
             "description": "The three lattice vectors in Cartesian coordinates, in \u00e5ngstr\u00f6m (\u00c5).\n\n- **Type**: list of list of floats or unknown values.\n\n- **Requirements/Conventions**:\n    - **Support**: SHOULD be supported by all implementations, i.e., SHOULD NOT be `null`.\n    - **Query**: Support for queries on this property is OPTIONAL.\n      If supported, filters MAY support only a subset of comparison operators.\n    - MUST be a list of three vectors *a*, *b*, and *c*, where each of the vectors MUST BE a list of the vector's coordinates along the x, y, and z Cartesian coordinates.\n      (Therefore, the first index runs over the three lattice vectors and the second index runs over the x, y, z Cartesian coordinates).\n    - For databases that do not define an absolute Cartesian system (e.g., only defining the length and angles between vectors), the first lattice vector SHOULD be set along *x* and the second on the *xy*-plane.\n    - MUST always contain three vectors of three coordinates each, independently of the elements of property `dimension_types`.\n      The vectors SHOULD by convention be chosen so the determinant of the `lattice_vectors` matrix is different from zero.\n      The vectors in the non-periodic directions have no significance beyond fulfilling these requirements.\n    - The coordinates of the lattice vectors of non-periodic dimensions (i.e., those dimensions for which `dimension_types` is `0`) MAY be given as a list of all `null` values.\n        If a lattice vector contains the value `null`, all coordinates of that lattice vector MUST be `null`.\n\n- **Examples**:\n    - `[[4.0,0.0,0.0],[0.0,4.0,0.0],[0.0,1.0,4.0]]` represents a cell, where the first vector is `(4, 0, 0)`, i.e., a vector aligned along the `x` axis of length 4 \u00c5; the second vector is `(0, 4, 0)`; and the third vector is `(0, 1, 4)`.",
             "nullable": true,
+            "x-optimade-unit": "\u00c5",
             "x-optimade-support": "should",
-            "x-optimade-queryable": "optional",
-            "x-optimade-unit": "\u00c5"
+            "x-optimade-queryable": "optional"
           },
           "cartesian_site_positions": {
             "title": "Cartesian Site Positions",
@@ -3662,9 +3662,9 @@
             },
             "description": "Cartesian positions of each site in the structure.\nA site is usually used to describe positions of atoms; what atoms can be encountered at a given site is conveyed by the `species_at_sites` property, and the species themselves are described in the `species` property.\n\n- **Type**: list of list of floats\n\n- **Requirements/Conventions**:\n    - **Support**: SHOULD be supported by all implementations, i.e., SHOULD NOT be `null`.\n    - **Query**: Support for queries on this property is OPTIONAL.\n      If supported, filters MAY support only a subset of comparison operators.\n    - It MUST be a list of length equal to the number of sites in the structure, where every element is a list of the three Cartesian coordinates of a site expressed as float values in the unit angstrom (\u00c5).\n    - An entry MAY have multiple sites at the same Cartesian position (for a relevant use of this, see e.g., the property `assemblies`).\n\n- **Examples**:\n    - `[[0,0,0],[0,0,2]]` indicates a structure with two sites, one sitting at the origin and one along the (positive) *z*-axis, 2 \u00c5 away from the origin.",
             "nullable": true,
+            "x-optimade-unit": "\u00c5",
             "x-optimade-support": "should",
-            "x-optimade-queryable": "optional",
-            "x-optimade-unit": "\u00c5"
+            "x-optimade-queryable": "optional"
           },
           "nsites": {
             "title": "Nsites",

optimade/__init__.py

@@ -1,4 +1,4 @@
-__version__ = "0.17.2"
+__version__ = "0.18.0"
 __api_version__ = "1.1.0"
 
 import sys