Release v0.20.2 - Changelog

CHANGELOG.md

@@ -2,18 +2,82 @@
 
 ## [Unreleased](https://github.com/Materials-Consortia/optimade-python-tools/tree/HEAD)
 
-[Full Changelog](https://github.com/Materials-Consortia/optimade-python-tools/compare/v0.20.1...HEAD)
+[Full Changelog](https://github.com/Materials-Consortia/optimade-python-tools/compare/v0.20.2...HEAD)
+
+This release adds the ability to include or exclude particular providers from queries with the `OptimadeClient` class and `optimade-get` CLI, via the provider's registered prefix (#1412)
+
+For example: 
+
+```shell
+# Only query databases served by the example providers
+optimade-get --include-providers exmpl,optimade
+# Exclude example providers from global list
+optimade-get --exclude-providers exmpl,optimade
+```
+
+You can also now exclude particular databases by their URLs:
+```shell
+# Exclude specific example databases
+optimade-get --exclude-databases https://example.org/optimade,https://optimade.org/example
+```
+
+The release also includes some server enhancements and fixes:
+- Caching of `/info/` and `/info/<entry>` endpoint responses (#1433)
+- A bugfix for the entry mapper classes, which were sharing cache resources globally leading to poor utilization (#1435)
+
+## [v0.20.2](https://github.com/Materials-Consortia/optimade-python-tools/tree/v0.20.2) (2022-12-21)
+
+[Full Changelog](https://github.com/Materials-Consortia/optimade-python-tools/compare/v0.20.1...v0.20.2)
+
+This release adds the ability to include or exclude particular providers from queries with the `OptimadeClient` class and `optimade-get` CLI, via the provider's registered prefix (#1412)
+
+For example: 
+
+```shell
+# Only query databases served by the example providers
+optimade-get --include-providers exmpl,optimade
+# Exclude example providers from global list
+optimade-get --exclude-providers exmpl,optimade
+```
+
+You can also now exclude particular databases by their URLs:
+```shell
+# Exclude specific example databases
+optimade-get --exclude-databases https://example.org/optimade,https://optimade.org/example
+```
+
+The release also includes some server enhancements and fixes:
+- Caching of `/info/` and `/info/<entry>` endpoint responses (#1433)
+- A bugfix for the entry mapper classes, which were sharing cache resources globally leading to poor utilization (#1435)
+
+**Implemented enhancements:**
+
+- Cache `/info` and `/info/<entry>` responses [\#1433](https://github.com/Materials-Consortia/optimade-python-tools/pull/1433) ([ml-evs](https://github.com/ml-evs))
 
 **Fixed bugs:**
 
-- Cannot retrieve child database links [\#1410](https://github.com/Materials-Consortia/optimade-python-tools/issues/1410)
+- `lru_cache`s on the mapper classes are subtly wrong [\#1434](https://github.com/Materials-Consortia/optimade-python-tools/issues/1434)
+- Fix for mapper caches [\#1435](https://github.com/Materials-Consortia/optimade-python-tools/pull/1435) ([ml-evs](https://github.com/ml-evs))
+
+**Closed issues:**
+
+- Migrate away from Heroku for demo server [\#1307](https://github.com/Materials-Consortia/optimade-python-tools/issues/1307)
+- Add ability to use provider prefixes/custom index base URLs with client [\#1295](https://github.com/Materials-Consortia/optimade-python-tools/issues/1295)
+
+**Merged pull requests:**
+
+- Add pip caches to CI and tidy old flake8 job [\#1442](https://github.com/Materials-Consortia/optimade-python-tools/pull/1442) ([ml-evs](https://github.com/ml-evs))
+- Allow empty strings through chemical formula regexp [\#1428](https://github.com/Materials-Consortia/optimade-python-tools/pull/1428) ([ml-evs](https://github.com/ml-evs))
+- Explicitly use Python 3.8 environment for pre-commit in CI [\#1421](https://github.com/Materials-Consortia/optimade-python-tools/pull/1421) ([ml-evs](https://github.com/ml-evs))
+- Add ability to \(in/ex\)clude providers by ID within client [\#1412](https://github.com/Materials-Consortia/optimade-python-tools/pull/1412) ([ml-evs](https://github.com/ml-evs))
 
 ## [v0.20.1](https://github.com/Materials-Consortia/optimade-python-tools/tree/v0.20.1) (2022-12-03)
 
 [Full Changelog](https://github.com/Materials-Consortia/optimade-python-tools/compare/v0.20.0...v0.20.1)
 
 **Fixed bugs:**
 
+- Cannot retrieve child database links [\#1410](https://github.com/Materials-Consortia/optimade-python-tools/issues/1410)
 - Fix typo that breaks `get_child_databases` retriever [\#1411](https://github.com/Materials-Consortia/optimade-python-tools/pull/1411) ([ml-evs](https://github.com/ml-evs))
 
 ## [v0.20.0](https://github.com/Materials-Consortia/optimade-python-tools/tree/v0.20.0) (2022-11-29)
@@ -38,10 +102,8 @@ Aside from that, the package now supports Python 3.11, and our example server is
 **Closed issues:**
 
 - Fully isolate server code from other submodules [\#1403](https://github.com/Materials-Consortia/optimade-python-tools/issues/1403)
-- Replace https://gitlab.com/pycqa/flake8 with https://github.com/pycqa/flake8 [\#1388](https://github.com/Materials-Consortia/optimade-python-tools/issues/1388)
 - OpenAPI schema should not enforce recommended constraint on `page_number` [\#1372](https://github.com/Materials-Consortia/optimade-python-tools/issues/1372)
 - Pydantic models docs are broken on the mkdocs site with new renderer [\#1353](https://github.com/Materials-Consortia/optimade-python-tools/issues/1353)
-- Migrate away from Heroku for demo server [\#1307](https://github.com/Materials-Consortia/optimade-python-tools/issues/1307)
 - FastAPI should not be a core dependency [\#1198](https://github.com/Materials-Consortia/optimade-python-tools/issues/1198)
 
 **Merged pull requests:**

docs/static/default_config.json

@@ -13,7 +13,7 @@
     "base_url": null,
     "implementation": {
         "name": "OPTIMADE Python Tools",
-        "version": "0.20.1",
+        "version": "0.20.2",
         "source_url": "https://github.com/Materials-Consortia/optimade-python-tools",
         "maintainer": {"email": "[email protected]"}
     },

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/v0.20.1) v0.20.1.",
+    "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/v0.20.2) v0.20.2.",
     "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/v0.20.1) v0.20.1.",
+    "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/v0.20.2) v0.20.2.",
     "version": "1.1.0"
   },
   "paths": {
@@ -3360,8 +3360,8 @@
             },
             "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-queryable": "optional",
-            "x-optimade-unit": "a.m.u.",
-            "x-optimade-support": "optional"
+            "x-optimade-support": "optional",
+            "x-optimade-unit": "a.m.u."
           },
           "original_name": {
             "title": "Original Name",
@@ -3640,8 +3640,8 @@
             "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-queryable": "optional",
-            "x-optimade-unit": "\u00c5",
-            "x-optimade-support": "should"
+            "x-optimade-support": "should",
+            "x-optimade-unit": "\u00c5"
           },
           "cartesian_site_positions": {
             "title": "Cartesian Site Positions",
@@ -3657,8 +3657,8 @@
             "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-queryable": "optional",
-            "x-optimade-unit": "\u00c5",
-            "x-optimade-support": "should"
+            "x-optimade-support": "should",
+            "x-optimade-unit": "\u00c5"
           },
           "nsites": {
             "title": "Nsites",

optimade/__init__.py

@@ -1,2 +1,2 @@
-__version__ = "0.20.1"
+__version__ = "0.20.2"
 __api_version__ = "1.1.0"