Ecosyste.ms: Issues

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GitLab.com / computationalmaterials/clease issues and pull requests

#593 - MAINT: Bump version to 1.0.7

Pull Request - State: merged - Opened by AlTy almost 2 years ago

#592 - DOC: Update releasenotes

Pull Request - State: merged - Opened by AlTy almost 2 years ago

#591 - MAINT: Fix scipy deprecation warning

Pull Request - State: merged - Opened by AlTy almost 2 years ago

#590 - Fixed retraining. Added test_retrain

Pull Request - State: merged - Opened by ziqiwang1 almost 2 years ago - 16 comments

#589 - ENH: Switch to C++14, and start using smart pointers

Pull Request - State: merged - Opened by AlTy almost 2 years ago

#588 - MAINT: Use SciPy lstsq for optimizing the least squares

Pull Request - State: merged - Opened by AlTy almost 2 years ago

#587 - MAINT: Remove unused typedefs

Pull Request - State: merged - Opened by AlTy almost 2 years ago

#586 - Bump version to 1.0.6

Pull Request - State: merged - Opened by AlTy almost 2 years ago

#585 - BUG: Fix for tox v4.0

Pull Request - State: merged - Opened by AlTy almost 2 years ago

#583 - ENH: Update CF assuming no self-interaction

Pull Request - State: merged - Opened by AlTy almost 2 years ago - 4 comments

#582 - ENH: Add supercell_which_contains_sphere function

Pull Request - State: merged - Opened by AlTy almost 2 years ago

#581 - ENH: Some cleaning of the MC

Pull Request - State: merged - Opened by AlTy almost 2 years ago - 2 comments

#580 - ENH: Use scipy cdist function to calculate distance matrix

Pull Request - State: merged - Opened by AlTy almost 2 years ago

#579 - MAINT: Add whitespace and eof pre-commit hook to pipeline check

Pull Request - State: merged - Opened by AlTy almost 2 years ago

#578 - TST: Run self-interaction tests with different basis function types

Pull Request - State: merged - Opened by AlTy almost 2 years ago

#577 - ENH: Performance improvements in update CFs

Pull Request - State: merged - Opened by AlTy almost 2 years ago - 2 comments

#576 - ENH: Use python 3.11 for cibuildwheel and gitlab CI

Pull Request - State: merged - Opened by AlTy almost 2 years ago

#575 - MAINT: Flake8 is shutting down the gitlab repo, moving to github

Pull Request - State: merged - Opened by AlTy almost 2 years ago

#574 - MAINT: Bump version to 1.0.5

Pull Request - State: merged - Opened by AlTy almost 2 years ago

#573 - BUG: SGCObserver was not reset upon changing the temperature

Pull Request - State: merged - Opened by AlTy almost 2 years ago

#572 - DOC: Document recent changes in release notes

Pull Request - State: merged - Opened by AlTy almost 2 years ago

#571 - MAINT: Use the mc_step object in emin obs

Pull Request - State: merged - Opened by AlTy about 2 years ago

#570 - MAINT: Missing import of the observes module in MC, annoying for the IDE

Pull Request - State: merged - Opened by AlTy about 2 years ago

#569 - ENH: Faster construction of clusters with improved vectorization

Pull Request - State: merged - Opened by AlTy about 2 years ago - 1 comment

#568 - ENH: Improve emin atoms observer efficiency.

Pull Request - State: merged - Opened by AlTy about 2 years ago

#567 - MAINT: Add a verbose toggle to SequentialClusterRidge regressor

Pull Request - State: merged - Opened by AlTy about 2 years ago

#566 - ENH: Performance improvements for updating CFs

Pull Request - State: merged - Opened by AlTy about 2 years ago

#565 - BUG: New Python 3.11 release breaks CI

Pull Request - State: merged - Opened by AlTy about 2 years ago

#564 - MAINT: Bump version to 1.0.4

Pull Request - State: merged - Opened by AlTy about 2 years ago

#563 - MAINT: Remove left-over comment line in pre-commit config

Pull Request - State: merged - Opened by AlTy about 2 years ago

#562 - MAINT: Explicit require clusters in the cluster table

Pull Request - State: merged - Opened by AlTy about 2 years ago

#561 - ENH: Add option to normalize to a given list of symbols

Pull Request - State: merged - Opened by AlTy about 2 years ago

#560 - ENH: Improve RandomFlip efficiency

Pull Request - State: merged - Opened by AlTy about 2 years ago

#559 - BUG: Pylint broke, pin the pylint version

Pull Request - State: merged - Opened by AlTy about 2 years ago

#558 - ENH: Introduce a get_diameter_from_cf_name function

Pull Request - State: merged - Opened by AlTy about 2 years ago

#557 - ENH: Get thermodynamic quantities from obs in SGCMontecarlo

Pull Request - State: merged - Opened by AlTy about 2 years ago

#556 - ENH: Add interactive option to plot_eci

Pull Request - State: merged - Opened by AlTy over 2 years ago
Labels: easy, enhancement

#555 - bump version to 1.0.3

Pull Request - State: merged - Opened by AlTy over 2 years ago

#554 - BUG: Writing Clease calculator to a DB row broke

Pull Request - State: merged - Opened by AlTy over 2 years ago

#553 - Doc: typo on front page

Pull Request - State: merged - Opened by AlTy over 2 years ago

#552 - ENH: Automatically upload wheelhouse

Pull Request - State: merged - Opened by AlTy over 2 years ago

#551 - bump version to 1.0.2

Pull Request - State: merged - Opened by AlTy over 2 years ago

#550 - DOC: Add more examples of what CLEASE offers on the index page

Pull Request - State: merged - Opened by AlTy over 2 years ago

#549 - ENH: Add call_observers keyword to .run and .irun in Montecarlo

Pull Request - State: merged - Opened by AlTy over 2 years ago

#548 - ENH: Annotation boxes towards center of plot

Pull Request - State: merged - Opened by AlTy over 2 years ago

#547 - ENH: Iterate list version of numpy array

Pull Request - State: merged - Opened by AlTy over 2 years ago

#545 - MAINT: Use TeX in plot fit axis labels

Pull Request - State: merged - Opened by AlTy over 2 years ago

#544 - BUG: Changing max cluster diameter didn't clear the cluster cache

Pull Request - State: merged - Opened by AlTy over 2 years ago

#543 - ENH: Add ignore_sizes keyword to plot_eci

Pull Request - State: merged - Opened by AlTy over 2 years ago

#542 - ENH: Add meta to final struct as well

Pull Request - State: closed - Opened by AlTy over 2 years ago

#541 - ENH: Make Clease compatible with ASE master

Pull Request - State: merged - Opened by AlTy over 2 years ago - 1 comment

#540 - bump version to 1.0.1

Pull Request - State: merged - Opened by AlTy over 2 years ago

#539 - Clease is no longer considered beta

Pull Request - State: merged - Opened by AlTy over 2 years ago

#538 - MAINT: Remove a lot of deprecated things

Pull Request - State: merged - Opened by AlTy over 2 years ago

#537 - MAINT: Deprecate the plotting methods of the evaluate class

Pull Request - State: merged - Opened by AlTy over 2 years ago

#536 - MAINT: Swap axis in plot_fit

Pull Request - State: merged - Opened by AlTy over 2 years ago

#535 - MAINT: Adjust logger levels for wrapping, it doesn't need to be info

Pull Request - State: merged - Opened by AlTy over 2 years ago

#534 - ENH: Add interactive option to plot_fit_residuals

Pull Request - State: merged - Opened by AlTy over 2 years ago

#533 - BUG: Residual plot has wrong units

Pull Request - State: merged - Opened by AlTy over 2 years ago

#532 - ENH: Evaluate can deal with LinearRegression object. Now required .fit() explicit calls.

Pull Request - State: merged - Opened by AlTy over 2 years ago - 2 comments

#531 - ENH: Add accept rate as a property to MC, and export in thermodynamic quantities

Pull Request - State: merged - Opened by AlTy over 2 years ago - 2 comments

#530 - MAINT: Bump version to 0.11.7

Pull Request - State: merged - Opened by AlTy over 2 years ago

#529 - DOC: CLEASE wheels may not have openmp

Pull Request - State: merged - Opened by AlTy over 2 years ago

#528 - ENH: Custom KMC attempt frequency

Pull Request - State: merged - Opened by davidkleiven over 2 years ago - 1 comment

#527 - ENH: Experimental feature, parallelization of ECI's in the CEUpdater.

Pull Request - State: merged - Opened by AlTy over 2 years ago - 8 comments

#526 - ENH: Introduce a get_size_from_cf_name

Pull Request - State: merged - Opened by AlTy over 2 years ago - 3 comments

#524 - MAINT: Pylint 2.14.0 adjusted some things. Adjust our .pylintrc accordingly

Pull Request - State: merged - Opened by AlTy over 2 years ago

#523 - ENH: Evaluate now remembers previous alpha values used for fit, and can load ECI's.

Pull Request - State: merged - Opened by AlTy over 2 years ago - 2 comments

#522 - ENH: Add a warn_on_skip paramter to insert_structure

Pull Request - State: merged - Opened by AlTy over 2 years ago

#521 - MAINT: Sphinx 5.0.0 now requires language to be set

Pull Request - State: merged - Opened by AlTy over 2 years ago

#520 - ENH: Optimizations in construction of trans matrix for a non-trivial path

Pull Request - State: merged - Opened by AlTy over 2 years ago - 2 comments

#519 - ENH: New ClusterName class which parses names of clusters

Pull Request - State: merged - Opened by AlTy over 2 years ago - 1 comment
Labels: C++

#518 - MAINT: Apply clang style formatter

Pull Request - State: merged - Opened by AlTy over 2 years ago

#517 - ENH: Minor performance optimizations

Pull Request - State: merged - Opened by AlTy over 2 years ago

#516 - BUG: y-axis was in eV/atom, not meV/atom in CV plot

Pull Request - State: merged - Opened by AlTy over 2 years ago

#515 - BUG: Incorrect type hint in iterate reconfigure

Pull Request - State: merged - Opened by AlTy over 2 years ago

#514 - ENH: Allow metadata in insert_structure, and return the initial row ID

Pull Request - State: merged - Opened by AlTy over 2 years ago

#513 - Bump version to 0.11.6

Pull Request - State: merged - Opened by AlTy over 2 years ago

#512 - BUG: max_iter must be integer, sklearn now crashes if it's not

Pull Request - State: merged - Opened by AlTy over 2 years ago

#511 - Call observe_step instead of __call__ method for observers in KMC

Pull Request - State: merged - Opened by davidkleiven over 2 years ago - 4 comments

#510 - ENH: Iterator for DB reconfiguration.

Pull Request - State: merged - Opened by AlTy over 2 years ago - 1 comment

#509 - WIP: ENH: Module to align rotation and translations

Pull Request - State: closed - Opened by AlTy over 2 years ago
Labels: enhancement

#508 - ENH: Reset energy averagers on a temperature change in Montecarlo

Pull Request - State: merged - Opened by AlTy over 2 years ago

#507 - DOC: Document the new function in the geometry module

Pull Request - State: merged - Opened by AlTy over 2 years ago

#506 - ENH: Function to find largest inscribed sphere in a cell

Pull Request - State: merged - Opened by AlTy over 2 years ago - 4 comments

#505 - DOC: Note on constraining swaps by basis in MC

Pull Request - State: merged - Opened by AlTy over 2 years ago

#504 - DOC: Move to the .readthedocs.yaml file for RTD configuration

Pull Request - State: merged - Opened by AlTy over 2 years ago

#503 - DOC: Update the copyright string in the documentation

Pull Request - State: merged - Opened by AlTy over 2 years ago

#502 - DOC: Fix docstring for irun()

Pull Request - State: merged - Opened by AlTy over 2 years ago
Labels: Documentation

#501 - MAINT: Update pre-commit hooks, and run on all files

Pull Request - State: merged - Opened by AlTy over 2 years ago

#500 - BUG: Interactive plotting broken with convex hull

Pull Request - State: merged - Opened by AlTy over 2 years ago - 3 comments

#499 - Bump version to 0.11.5

Pull Request - State: merged - Opened by AlTy over 2 years ago

#498 - BUG: plot_fit in plot_post_process had swapped x- and y-labels

Pull Request - State: merged - Opened by AlTy over 2 years ago

#497 - MAINT: Unpin setuptools again

Pull Request - State: merged - Opened by AlTy over 2 years ago

#496 - BUG: Attach calculator not respecting the atomic positions

Pull Request - State: merged - Opened by AlTy over 2 years ago

#495 - MAINT: Bump version to 0.11.4

Pull Request - State: merged - Opened by AlTy over 2 years ago

#494 - BUG: Newst pylint broke our check

Pull Request - State: merged - Opened by AlTy over 2 years ago