diff --git a/CHANGELOG.md b/CHANGELOG.md new file mode 100644 index 00000000..c6157326 --- /dev/null +++ b/CHANGELOG.md @@ -0,0 +1,105 @@ +# CRIPT Python SDK Changelog + +## Version 2.3.0 + +**New Features:** + +- `cript.API` objects now have a `DataSchema` attribute called `schema`, representing the JSON schema for node validation. + - This includes the ability to enable and disable node validation. +- `cript.API` objects now have `logger` attributes from the Python `logging` module to control logging flows. +- Refactor of Paginator: + - New Paginator objects for accessing data from the CRIPT data bank via search. + - Paginator are now Python iterators. You can use `for node in paginator: ...` directly. + - Paginator now return `cript.Node` objects natively. + - JSON response can be requested from Paginator alternatively. This is helpful for internal work and debugging. +- Additional information is added to the logging message when nodes are validated. For primary nodes, `name` is displayed; for others, the `UUID` is displayed. +- HTTP requests are now optimized, leaving connections open and grouping requests for better performance. +- A native iterator for nodes is now offered. It iterates in depth-first order over all child nodes of the root node. Cycles are automatically broken, and every node is visited exactly once. +- Materials with no identifier issue a warning to users. +- Debugging messages show full API requests and responses for debugging. +- Automated UUID caching for nodes can now be explicitly circumvented when using `cript.load_nodes_from_json`. Mostly useful for development. + +**Known Issues and Bugs:** + +- Saving projects is not supported. Temporarily, you can use `get_expanded_json` to store a JSON representation of projects, which can be uploaded into CRIPT at a later time. +- BigSMILES search patterns are not supported. +- Searching for more than 1000 pages (10000 entries) is not supported. +- Permission settings in CRIPT do not influence the behavior of the SDK objects. +- Tests that require valid tokens (like saving or searching) are not included in CI/CD tests. + +**Bugfixes:** + +- `cript.load_nodes_from_json` can now load JSON files that store different nodes in lists or dictionaries. +- Not all nodes were correctly validated at all times, especially if instantiated from JSON. All nodes are automatically validated now. +- The documentation has been updated to remove certain mistakes. +- Users can have only one Python object with the same UUID to avoid mis-updates. This did not work in all cases, but it works in all cases now. + +**Breaking Changes:** + +- `cript.API()` objects no longer have functions related to JSON schema validation. Please use the new `DataSchema` class instead. The `DataSchema` class can be accessed via the `schema` property of the API class. +- Indirect logging control via the API is defunct. Please use the direct access to the `logger` attribute of API classes to control logging output. +- The SDK used to use `identifier` dictionaries for material identifiers. This is updated to use individual attributes of the material node. This is consistent with the JSON schema and front-end but is a breaking change to older SDK versions and the original CRIPT publication. +- Projects were checked to ensure the presence of material and computation in Experiments. These errors were converted into warnings. + +### Health Report + +```shell +=============================================================================================== test session starts =============================================================================================== +platform linux -- Python 3.11.2, pytest-7.4.3 +plugins: cov-4.1.0 +collected 124 items + +tests/test_node_util.py ........... [ 8%] +tests/api/test_api.py ..... [ 12%] +tests/api/test_db_schema.py ..... [ 16%] +tests/api/test_search.py .....F [ 21%] +tests/nodes/test_utils.py .. [ 23%] +tests/nodes/primary_nodes/test_collection.py .....F [ 28%] +tests/nodes/primary_nodes/test_computation.py .....F [ 33%] +tests/nodes/primary_nodes/test_computational_process.py ....F [ 37%] +tests/nodes/primary_nodes/test_data.py ....F [ 41%] +tests/nodes/primary_nodes/test_experiment.py ....F [ 45%] +tests/nodes/primary_nodes/test_inventory.py ..F [ 47%] +tests/nodes/primary_nodes/test_material.py ...F [ 50%] +tests/nodes/primary_nodes/test_process.py .....F [ 55%] +tests/nodes/primary_nodes/test_project.py ...F [ 58%] +tests/nodes/primary_nodes/test_reference.py ......F [ 64%] +tests/nodes/subobjects/test_algorithm.py ..F [ 66%] +tests/nodes/subobjects/test_citation.py ..F [ 69%] +tests/nodes/subobjects/test_computational_forcefield.py ..F [ 71%] +tests/nodes/subobjects/test_condition.py ..F [ 74%] +tests/nodes/subobjects/test_equipment.py ..F [ 76%] +tests/nodes/subobjects/test_ingredient.py ..F [ 79%] +tests/nodes/subobjects/test_parameter.py ..F [ 81%] +tests/nodes/subobjects/test_property.py ..F [ 83%] +tests/nodes/subobjects/test_quantity.py ..F [ 86%] +tests/nodes/subobjects/test_software.py ...F [ 89%] +tests/nodes/subobjects/test_software_configuration.py ..F [ 91%] +tests/nodes/supporting_nodes/test_file.py ..s....F [ 98%] +tests/nodes/supporting_nodes/test_user.py .. [100%] +============================================================================================= short test summary info ============================================================================================= +FAILED tests/api/test_search.py::test_api_search_bigsmiles - cript.nodes.exceptions.CRIPTJsonDeserializationError: JSON deserialization failed for node type Material with JSON str: Material +FAILED tests/nodes/primary_nodes/test_collection.py::test_integration_collection - AttributeError: 'list' object has no attribute 'starts with' +FAILED tests/nodes/primary_nodes/test_computation.py::test_integration_computation - AttributeError: 'list' object has no attribute 'starts with' +FAILED tests/nodes/primary_nodes/test_computational_process.py::test_integration_computational_process - AttributeError: 'list' object has no attribute 'starts with' +FAILED tests/nodes/primary_nodes/test_data.py::test_integration_data - AttributeError: 'list' object has no attribute 'starts with' +FAILED tests/nodes/primary_nodes/test_experiment.py::test_integration_experiment - AttributeError: 'list' object has no attribute 'starts with' +FAILED tests/nodes/primary_nodes/test_inventory.py::test_integration_inventory - AttributeError: 'list' object has no attribute 'starts with' +FAILED tests/nodes/primary_nodes/test_material.py::test_integration_material - AttributeError: 'list' object has no attribute 'starts with' +FAILED tests/nodes/primary_nodes/test_process.py::test_integration_complex_process - AttributeError: 'list' object has no attribute 'starts with' +FAILED tests/nodes/primary_nodes/test_project.py::test_integration_project - AttributeError: 'list' object has no attribute 'starts with' +FAILED tests/nodes/primary_nodes/test_reference.py::test_integration_reference - IndexError: list index out of range +FAILED tests/nodes/subobjects/test_algorithm.py::test_integration_algorithm - AttributeError: 'list' object has no attribute 'starts with' +FAILED tests/nodes/subobjects/test_citation.py::test_integration_citation - IndexError: list index out of range +FAILED tests/nodes/subobjects/test_computational_forcefield.py::test_integration_computational_forcefield - AttributeError: 'NoneType' object has no attribute 'description' +FAILED tests/nodes/subobjects/test_condition.py::test_integration_process_condition - AttributeError: 'list' object has no attribute 'starts with' +FAILED tests/nodes/subobjects/test_equipment.py::test_integration_equipment - AttributeError: 'list' object has no attribute 'starts with' +FAILED tests/nodes/subobjects/test_ingredient.py::test_integration_ingredient - AttributeError: 'list' object has no attribute 'starts with' +FAILED tests/nodes/subobjects/test_parameter.py::test_integration_parameter - AttributeError: 'list' object has no attribute 'starts with' +FAILED tests/nodes/subobjects/test_property.py::test_integration_material_property - IndexError: list index out of range +FAILED tests/nodes/subobjects/test_quantity.py::test_integration_quantity - AttributeError: 'list' object has no attribute 'starts with' +FAILED tests/nodes/subobjects/test_software.py::test_integration_software - AttributeError: 'list' object has no attribute 'starts with' +FAILED tests/nodes/subobjects/test_software_configuration.py::test_integration_software_configuration - AttributeError: 'list' object has no attribute 'starts with' +FAILED tests/nodes/supporting_nodes/test_file.py::test_integration_file - AttributeError: 'list' object has no attribute 'starts with' +======================================================================== 23 failed, 100 passed, 1 skipped, 1 warning in 905.51s (0:15:05) ========================================================================= +``` diff --git a/setup.cfg b/setup.cfg index 07197137..e653060f 100644 --- a/setup.cfg +++ b/setup.cfg @@ -1,6 +1,6 @@ [metadata] name = cript -version = 2.2.0 +version = 2.3.0 description = CRIPT Python SDK long_description = file: README.md long_description_content_type = text/markdown