Release v0.21.0 - Changelog

CHANGELOG.md

@@ -2,9 +2,94 @@
 
 ## [Unreleased](https://github.com/Materials-Consortia/optimade-python-tools/tree/HEAD)
 
-[Full Changelog](https://github.com/Materials-Consortia/optimade-python-tools/compare/v0.20.3...HEAD)
+[Full Changelog](https://github.com/Materials-Consortia/optimade-python-tools/compare/v0.21.0...HEAD)
 
-This release primarily adds compatibility for the newest FastAPI releases (`>=0.87`) by updating our test client to work with both `httpx` and `requests`.
+This minor release contains new client functionality and improved support for ASE.
+
+## New features:
+
+- Ability to specify async callback functions that are called after every client response.
+  This can be used for e.g., iteratively saving to file or a database. For example:
+
+  ```python
+  from optimade.client import OptimadeClient
+
+  DATABASE = pymongo.MongoClient().database.collection
+
+  def save_callback(url, results) -> None:
+      for structure in results["data"]:
+          DATABASE.insert_one(structure)
+
+  client = OptimadeClient(callbacks=[save_callback])
+  client.get()
+  ```
+
+- Ability to create OPTIMADE structure objects from ASE atoms:
+  ```python
+  from optimade.adapters import Structure
+  from ase import Atoms
+
+  co = Atoms('CO', positions=[(0, 0, 0), (0, 0, 1.1)])
+
+  structure = Structure.from_ase_atoms(co)
+  ```
+
+- Added ability to mute the client progress bars with `--silent`/`silent=True` and increased default response timeouts to better reflect those required for practical queries.
+
+## [v0.21.0](https://github.com/Materials-Consortia/optimade-python-tools/tree/v0.21.0) (2023-02-20)
+
+[Full Changelog](https://github.com/Materials-Consortia/optimade-python-tools/compare/v0.20.3...v0.21.0)
+
+This minor release contains new client functionality and improved support for ASE.
+
+## New features:
+
+- Ability to specify async callback functions that are called after every client response.
+  This can be used for e.g., iteratively saving to file or a database. For example:
+
+  ```python
+  from optimade.client import OptimadeClient
+
+  DATABASE = pymongo.MongoClient().database.collection
+
+  def save_callback(url, results) -> None:
+      for structure in results["data"]:
+          DATABASE.insert_one(structure)
+
+  client = OptimadeClient(callbacks=[save_callback])
+  client.get()
+  ```
+
+- Ability to create OPTIMADE structure objects from ASE atoms:
+  ```python
+  from optimade.adapters import Structure
+  from ase import Atoms
+
+  co = Atoms('CO', positions=[(0, 0, 0), (0, 0, 1.1)])
+
+  structure = Structure.from_ase_atoms(co)
+  ```
+
+- Added ability to mute the client progress bars with `--silent`/`silent=True` and increased default response timeouts to better reflect those required for practical queries.
+
+**Implemented enhancements:**
+
+- Add customisable callback functions to client [\#1515](https://github.com/Materials-Consortia/optimade-python-tools/issues/1515)
+- Add ability to specify callbacks to run after each client request [\#1519](https://github.com/Materials-Consortia/optimade-python-tools/pull/1519) ([ml-evs](https://github.com/ml-evs))
+- Increase client timeouts and tweak `response_fields` behaviour [\#1514](https://github.com/Materials-Consortia/optimade-python-tools/pull/1514) ([ml-evs](https://github.com/ml-evs))
+- Add ASE ingester and generalize other ingestion utilities [\#1509](https://github.com/Materials-Consortia/optimade-python-tools/pull/1509) ([ml-evs](https://github.com/ml-evs))
+
+**Closed issues:**
+
+- Increase default client timeouts [\#1513](https://github.com/Materials-Consortia/optimade-python-tools/issues/1513)
+- Provide basic support for older pymatgen versions in adapters [\#1490](https://github.com/Materials-Consortia/optimade-python-tools/issues/1490)
+
+**Merged pull requests:**
+
+- Replace several linters and fixers \(flake8, isort etc.\) with ruff [\#1526](https://github.com/Materials-Consortia/optimade-python-tools/pull/1526) ([ml-evs](https://github.com/ml-evs))
+- Add `--silent` option to suppress client output until results [\#1518](https://github.com/Materials-Consortia/optimade-python-tools/pull/1518) ([ml-evs](https://github.com/ml-evs))
+- Update tests and client to properly test async mode [\#1517](https://github.com/Materials-Consortia/optimade-python-tools/pull/1517) ([ml-evs](https://github.com/ml-evs))
+- Refresh docs style and associated tweaks [\#1516](https://github.com/Materials-Consortia/optimade-python-tools/pull/1516) ([ml-evs](https://github.com/ml-evs))
 
 ## [v0.20.3](https://github.com/Materials-Consortia/optimade-python-tools/tree/v0.20.3) (2023-01-09)
 

docs/static/default_config.json

@@ -13,7 +13,7 @@
     "base_url": null,
     "implementation": {
         "name": "OPTIMADE Python Tools",
-        "version": "0.20.3",
+        "version": "0.21.0",
         "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/v0.20.3) v0.20.3.",
+    "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/v0.21.0) v0.21.0.",
     "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/v0.20.3) v0.20.3.",
+    "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/v0.21.0) v0.21.0.",
     "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-support": "optional",
-            "x-optimade-queryable": "optional",
-            "x-optimade-unit": "a.m.u."
+            "x-optimade-unit": "a.m.u.",
+            "x-optimade-queryable": "optional"
           },
           "original_name": {
             "title": "Original Name",

optimade/__init__.py

@@ -1,2 +1,2 @@
-__version__ = "0.20.3"
+__version__ = "0.21.0"
 __api_version__ = "1.1.0"