30 Mar 13:38

0.2.0 Latest

Latest

Added:

Coverage report in each PR
Implement tests for compute_objective_function()
Add spelling check pre-commit via Codespell
Added XRD example using real data
SNMFOptimizer.converged_ attribute to indicate whether the optimization
successfully reached the convergence tolerance (True) or stopped because the
maximum number of iterations was reached (False).
L-BFGS-B method in scipy for weight optimization in def get_weights
Support for Python 3.13
'SNMFOptimizer.objective_log' attr: dictionary list to track the optimization
process, recording the step, iteration, objective, and timestamp at each update.
Uses the 'step', 'iteration', 'objective' and 'timestamp' keys.
'SNMFOptimizer(verbose : Optional[bool])' option and SNMFOptimizer.verbose
attribute to allow users to toggle diagnostic console output.
Add docformatter config block to the end of the pyproject.toml file.

Changed:

Refactor get_objective_function() into a static method and getter
Move project/package naming and related references to the new diffpy.stretched-nmf name.
Update to scikit-package 0.3
Modified all print messages for improved readability and tied them to the new
verbose flag.
Refactored convergence checks and step-size calculations to pull objective
values directly from objective_log instead of relying on a separate history
array.

Fixed:

Add getting started section and re-arrange install success check instructions
Support scikit-package Level 5 standard (https://scikit-package.github.io/scikit-package/).
Remove extraneous files
Register pytest.mark.slow in pytest config to avoid unknown-marker warnings.
Add entry point to the application
Fix CLI bug due to typo
Reformat README for PyPi compatibility
Consistently label variables as private or fit-derived
Absolute tolerance for updated weighted matrix from 0.5 to 1e-05 in test_subroutines.py
Include GitHub Issues templates for bug report and feature request
Conform variable names to PEP-8

Removed:

Old tests and source files from prior, pre-release development.
cvxpy dependency for linear weight optimization in def get_weights
Support for Python 3.10
Removed the 'SNMFOptimizer._objective_history' list, which was made redundant
by the comprehensive 'SNMFOptimizer.objective_log' tracking system.

otes

Assets 2

25 Mar 09:16

0.2.0-rc.2 Pre-release

Pre-release

What's Changed

Add getting started section and re-arrange install success check instructions by @bobleesj in #113
Add bug report and feature request GitHub Issues template by @bobleesj in #114
Add entry point to the CLI app by @bobleesj in #119
Configure automatic spelling check via codespell within pre-commit by @bobleesj in #121
Remove cvxpy for weight minimization, fix test values and refactor tests codes by @bobleesj in #120
Add codecov secret to test on PR GitHub CI workflow - expect to see coverage info by @bobleesj in #133
Recut - codecov in PR, Codespell, release checklist by @bobleesj in #136
Add conda-forge release checklist to GitHub Issue template by @bobleesj in #137
chore: shortened file names by @TingwenZhang in #149
Migration into main by @sbillinge in #154
ci: add docformatter config to pyproject.toml and apply them to the files by @zmx27 in #156
refactor: merge john-development to main by @john-halloran in #187
fix: properly update to scikit-package 0.3 by @john-halloran in #188
Added convergence flag to fit() by @Andrea-gm in #189
docs: clean up and add a real data XRD example by @john-halloran in #191
fix: remove extraneous files and fix CI by @john-halloran in #192
fix: list release branch in workflow by @john-halloran in #193
Console messaging optimization and addition of SNMFOptimizer.objective_log by @Andrea-gm in #195
fix: correct issue with README indenting by @john-halloran in #196

Full Changelog: 0.1.3...0.2.0-rc.2

sbillinge, bobleesj, and 4 other contributors

Assets 2

12 Mar 22:15

0.2.0-rc.1 Pre-release

Pre-release

Add getting started section and re-arrange install success check instructions by @bobleesj in #113
Add bug report and feature request GitHub Issues template by @bobleesj in #114
Add entry point to the CLI app by @bobleesj in #119
Configure automatic spelling check via codespell within pre-commit by @bobleesj in #121
Remove cvxpy for weight minimization, fix test values and refactor tests codes by @bobleesj in #120
Add codecov secret to test on PR GitHub CI workflow - expect to see coverage info by @bobleesj in #133
Recut - codecov in PR, Codespell, release checklist by @bobleesj in #136
Add conda-forge release checklist to GitHub Issue template by @bobleesj in #137
chore: shortened file names by @TingwenZhang in #149
Migration into main by @sbillinge in #154
ci: add docformatter config to pyproject.toml and apply them to the files by @zmx27 in #156
refactor: merge john-development to main by @john-halloran in #187
fix: properly update to scikit-package 0.3 by @john-halloran in #188
Added convergence flag to fit() by @Andrea-gm in #189
docs: clean up and add a real data XRD example by @john-halloran in #191
fix: remove extraneous files and fix CI by @john-halloran in #192
fix: list release branch in workflow by @john-halloran in #193

Full Changelog: 0.1.3...0.2.0-rc.1

Add getting started section and re-arrange install success check instructions by @bobleesj in #113
Add bug report and feature request GitHub Issues template by @bobleesj in #114
Add entry point to the CLI app by @bobleesj in #119
Configure automatic spelling check via codespell within pre-commit by @bobleesj in #121
Remove cvxpy for weight minimization, fix test values and refactor tests codes by @bobleesj in #120
Add codecov secret to test on PR GitHub CI workflow - expect to see coverage info by @bobleesj in #133
Recut - codecov in PR, Codespell, release checklist by @bobleesj in #136
Add conda-forge release checklist to GitHub Issue template by @bobleesj in #137
chore: shortened file names by @TingwenZhang in #149
Migration into main by @sbillinge in #154
ci: add docformatter config to pyproject.toml and apply them to the files by @zmx27 in #156
refactor: merge john-development to main by @john-halloran in #187
fix: properly update to scikit-package 0.3 by @john-halloran in #188
Added convergence flag to fit() by @Andrea-gm in #189
docs: clean up and add a real data XRD example by @john-halloran in #191
fix: remove extraneous files and fix CI by @john-halloran in #192
fix: list release branch in workflow by @john-halloran in #193