98 Commits

Author SHA1 Message Date
Samuel Sledzieski
1bed6a048a Claude/expand test coverage (#91)
* Expand test coverage with comprehensive test suites

Add extensive test coverage for previously untested modules:

- test_utils.py: Comprehensive tests for utility functions (setup_logger, log, RBF,
  parse_device, load_hdf5_parallel, PairedDataset, collate_paired_sequences)

- test_glider.py: Complete test suite for graph-based link prediction module
  (get_dim, densify, compute_X_normalized, scoring functions, GLIDE algorithms)

- test_loading.py: Tests for parallel HDF5 data loading with LoadingPool,
  including edge cases, error handling, and integration tests

- test_language_model.py: Expanded from 2 to 13 test methods, adding coverage
  for lm_embed, embed_from_fasta with various edge cases and validations

These additions significantly improve test coverage for:
- dscript/utils.py (167 lines, previously untested)
- dscript/glider.py (346 lines, previously untested)
- dscript/loading.py (92 lines, previously untested)
- dscript/language_model.py (minimal coverage expanded)

Total new test methods: ~200+ assertions across 4 test modules

* Add comprehensive tests for command modules and worker functions

Create four new test modules to expand coverage of previously untested code:

1. test_extract_3di.py (19 test methods, ~370 lines)
   - Tests for 3Di sequence extraction from PDB/CIF files
   - Argument parsing, file filtering, FASTA output validation
   - Integration tests for full workflow
   - Covers dscript/commands/extract_3di.py (~58 lines)

2. test_par_writer.py (24 test methods, ~400 lines)
   - Tests for parallel prediction writer process
   - TSV output writing, threshold filtering, contact map storage
   - HDF5 contact map dataset handling
   - Progress tracking and data type validation
   - Covers dscript/commands/par_writer.py (~40 lines)

3. test_main.py (24 test methods, ~320 lines)
   - Tests for CLI entry point and argument parsing
   - CitationAction class testing
   - All subcommand registration and invocation
   - Version and help flag handling
   - Integration tests for command dispatch
   - Covers dscript/__main__.py (~87 lines, increasing from ~85% to ~95%)

4. test_load_worker.py (23 test methods, ~330 lines)
   - Direct unit tests for HDF5 loading worker function
   - Queue handling, data type conversion, memory sharing
   - Error handling for corrupted/missing files
   - Multi-dimensional array support
   - Covers dscript/load_worker.py (~25 lines, previously only indirect coverage)

Total additions:
- ~1,420 lines of new test code
- 90+ test methods with comprehensive assertions
- ~210 lines of source code now directly tested
- Addresses high-priority gaps identified in coverage analysis

These tests complement the existing suite and focus on command-line
interface components and parallel processing infrastructure.

* Fix linting issues and apply code formatting

- Remove unused variables flagged by ruff
- Apply ruff formatting to all test files
- Ensure all pre-commit hooks pass

Changes:
- test_loading.py: Remove unused 'f' variable
- test_main.py: Remove unused 'fake_out' and 'output' variables
- test_utils.py: Remove unused 'log_file' variable and tmp_path param
- Applied ruff formatting to maintain code style consistency

* Fix test_load_worker.py hanging issue in CI

Rewrote test_load_worker.py to prevent CI hangs that occurred when
tests called the blocking worker function directly. The worker function
_hdf5_load_partial_func runs in an infinite loop waiting on a queue,
which caused tests to hang indefinitely.

Changes:
- Created run_worker_with_timeout() helper that wraps worker execution
  in a daemon thread with configurable timeout (default 5 seconds)
- Modified all tests to use this helper and assert successful completion
- Changed queue operations from blocking get() to non-blocking get_nowait()
- Reduced test count from 23 to 16 focused tests
- Added documentation noting worker is primarily tested via LoadingPool

This should resolve the CI timeout issue where tests hung at 43% completion.

* Rewrite test_language_model.py to use mocks instead of real model

The original tests were calling the real language model which:
- Downloads/loads pretrained model weights (slow, can fail)
- Runs actual neural network inference (resource intensive)
- Causes test failures when model files aren't available

Changes:
- Rewrote unit tests to mock get_pretrained() function
- Mock model returns realistic tensor shapes but doesn't load weights
- Tests are now fast, reliable, and don't require model files
- Moved real model tests to TestLanguageModelIntegration class
- Marked integration tests with @pytest.mark.slow so they can be skipped
- Removed unnecessary loguru import that caused import errors
- Removed problematic setup.py install step from setup_class

This should fix the 4 failing tests reported by CI.

* fix failing tests

* Update .github/workflows/autorun-tests.yml

Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>

* Update .github/workflows/autorun-tests.yml

Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>

---------

Co-authored-by: Claude <noreply@anthropic.com>
Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
2025-12-16 10:24:04 -05:00
Samuel Sledzieski
80cadd191f transition documentation theme and streamline 2025-12-16 10:12:06 -05:00
Daniel E. Schaffer
8ffe2906af Update documentation 2025-09-08 23:37:36 +02:00
Daniel E. Schaffer
ba68c6ceb1 Update documentation w/ examples and links 2025-09-08 23:37:36 +02:00
Daniel E. Schaffer
8fdb4d4b2e Update device argument to embed and predict_serial 2025-09-08 23:37:36 +02:00
Samuel Sledzieski
33f2d08600 downgrade to biotite 1.2.0 for gh actions consistency 2025-08-12 14:05:49 +02:00
Samuel Sledzieski
103eab70b2 update to use biotite for version 0.3.1 2025-08-12 14:05:49 +02:00
Samuel Sledzieski
c7682041e2 update foldseek commands to use biotite interface 2025-08-12 14:05:49 +02:00
Samuel Sledzieski
b0b9ff1434 update documentation 2025-08-12 11:49:25 +02:00
Samuel Sledzieski
b45ce88db8 fix underlines 2025-08-12 11:35:11 +02:00
Samuel Sledzieski
80c034ae79 update api for new predict commands 2025-08-12 11:31:31 +02:00
Samuel Sledzieski
7d4693aa82 Update doc building and testing 2025-08-12 11:23:45 +02:00
Samuel Sledzieski
312407e7fd update docs 2025-08-12 11:16:32 +02:00
Samuel Sledzieski
da5e37dd27 Update requirements.txt 2025-08-12 11:09:16 +02:00
Samuel Sledzieski
132291da55 added tests for bipartite prediction and fixed silent failure causing hanging 2025-07-22 11:10:42 -04:00
Daniel E. Schaffer
92f1582719 Extend CPU support to bipartite 2025-07-21 19:28:52 -04:00
Daniel E. Schaffer
f13926a718 Improve CPU mode 2025-07-21 18:58:51 -04:00
Daniel E. Schaffer
cd10a97607 Update minimum pytorch version 2025-07-21 18:20:11 -04:00
Samuel Sledzieski
2cd60a892b edit to pass tests 2025-07-21 16:20:47 -04:00
Samuel Sledzieski
faad88d684 Merge branch 'main' into parallel 2025-07-21 14:52:13 -04:00
Samuel Sledzieski
8cbf288b86 massively increase test coverage and continuous integration 2025-07-21 14:21:48 -04:00
Daniel E. Schaffer
7ddbbea10c Correct default model; move file check to main 2025-07-21 13:13:33 -04:00
Daniel E. Schaffer
875ff4af82 Change loading process defaults 2025-07-21 12:29:58 -04:00
Daniel Schaffer
abbce8c1fb Update usage.rst 2025-07-21 10:39:27 -04:00
Daniel Schaffer
7f6c368151 Update usage.rst 2025-07-18 15:29:48 -04:00
Samuel Sledzieski
2f4c222717 Update documentation to explain hfh 2024-09-13 11:06:30 -04:00
Samuel Sledzieski
3c80995021 Update requirements.txt 2023-08-28 10:30:04 -07:00
samsledje
5cefd93122 Add tt3d pretrained model 2023-07-31 12:44:48 -04:00
samsledje
2dcf240101 add topsy turvy pretrained model to api and docs 2022-08-18 11:32:07 -04:00
Samuel Sledzieski
7410015298 Update requirements.txt 2022-06-24 10:28:28 -04:00
Samuel Sledzieski
a49759174f Delete docs/source/_build/html directory 2022-06-24 10:21:23 -04:00
samsledje
bec4b6fd0e update command testing 2022-06-23 12:40:27 -04:00
samsledje
6000faccfb fix training script 2022-06-23 12:03:39 -04:00
samsledje
ea41becbb6 update gitignore, logging, and docs 2022-06-23 11:38:08 -04:00
samsledje
e883489d03 update docs and citations 2022-06-23 10:19:16 -04:00
samsledje
78ca8aad61 clean up docs 2022-04-29 10:44:20 -04:00
samsledje
39848bb98c rtd 2022-04-29 10:36:47 -04:00
samsledje
b536e89169 fixing rtd 2022-04-29 10:35:26 -04:00
samsledje
03781b3701 trying to fix rtd 2022-04-29 10:30:58 -04:00
samsledje
ceca25a2c2 update documentation 2022-04-29 10:15:04 -04:00
samsledje
a82dd7d6b8 code style updated with black 2022-02-08 12:00:11 -05:00
samsledje
65ebd2381e training seems to be fixed, require a few more cleaning passes and tests before publishing 2022-02-07 12:56:32 -05:00
Samuel Sledzieski
30c3654f24 Update index.rst 2021-11-08 16:54:00 -05:00
samsledje
3fa7ea685f v0.1.6 Fixed bug in data augmentation 2021-09-06 13:18:27 -04:00
Samuel Sledzieski
69bc09e8eb updated link to preprint in docs 2021-04-23 10:08:24 -04:00
Samuel Sledzieski
9dc847fda7 added links to ecoli data to docs 2021-03-06 10:47:18 -05:00
Samuel Sledzieski
78cf91183c removed duplicate pytorch requirement in docs 2021-02-17 10:09:37 -05:00
Samuel Sledzieski
7c2c473f5d updated documentation for 0.1.3 2021-02-17 09:53:52 -05:00
Samuel Sledzieski
9d54338f09 Update installation.rst 2020-11-18 16:29:21 -05:00
Sam Sledzieski
25020a76b8 Clarify updated prediction usage 2020-11-18 15:25:30 -05:00