Ecosyste.ms: Issues

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GitLab.com / computationalmaterials/clease issues and pull requests

#493 - ENH: No longer validate every FourVector

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

#492 - MAINT: Ensure xyz array in FourVector is integer

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

#491 - MAINT: Seed the NumPy default RNG in the test suite

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

#490 - BUG: ConcentrationObserver was broken with recent MC changes

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

#489 - ENH: Upgrade pylint check to >=2.23

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

#488 - BUG: setuptools 61.0 (temporarily) broke installation

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

#486 - ENH: Remove the include_background_error setter.

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

#485 - ENH: Add CLI to print and/or visualize the cluster table

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

#484 - MAINT: Some style updates to atoms manager

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

#483 - BUG: Include end-point in cutoff check

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

#482 - DOC: Update release notes with recent MR's

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

#481 - BUG: use 'np.uintc' rather than 'np.uint8'. np.uint8 only has a range of 0;255

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

#480 - ENH: Always calculate norm factor.

Pull Request - State: merged - Opened by AlTy over 2 years ago - 7 comments

#479 - BUG: Ensure primitive is wrapped

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

#478 - ENH: Remember to store the primitive if we change the database name.

Pull Request - State: merged - Opened by AlTy over 2 years ago - 19 comments

#477 - ENH: Allow setting the size and supercell_properties via setters

Pull Request - State: merged - Opened by AlTy over 2 years ago - 5 comments

#476 - MAINT: Typo in error message in structgen

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

#475 - MAINT: Add typing to add_filter methods in template_filter

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

#474 - ENH: Fix CLEASE to work with ASE master (3.23.0)

Pull Request - State: closed - Opened by AlTy over 2 years ago - 5 comments

#473 - MAINT: Simplify compilation a bit, use glob'ing for finding all .cpp files

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

#472 - ENH: Make SystemChange and MCStep attrs classes

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

#471 - bump version to 0.11.3

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

#470 - MAINT: Silence known warnings in test suite

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

#469 - ENH: MoveObserver, only save changes to MC

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

#467 - ENH: Also store step number in the MCStep container

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

#466 - ENH: Pack information about a MC step into a NamedTuple

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

#465 - ENH: Do not track background indices in CE MC by default

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

#464 - MAINT: Temporarily restrict ASE upper version to <3.23 for the time being

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

#463 - WIP: MAINT: Remove _set_norm_factor, no longer needed

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

#462 - ENH: Add option in tox to test against ASE master

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

#461 - ENH: Use a vector to store symbols.

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

#460 - MAINT: distutils is deprecated, use the stdlib sysconfig instead

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

#459 - MAINT: Remove unnecessary ASE version skipif mark

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

#458 - BUG: round off before casting to int

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

#457 - ENH: Use threadpool_limits when using multiprocessing

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

#456 - BUG: MP workers wouldn't close upon an error

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

#455 - ENH: Add new irun method to Montecarlo

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

#454 - ENH: Introduce new TransMatrix dataclass

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

#452 - ENH: Use map() for calculating each site map in trans matrix

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

#451 - Bump version to 0.11.2

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

#450 - WIP: ENH: Save trans matrix and cluster list in a new experimental hdf5 format

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

#449 - ENH: spin_product_one_atom_delta, calculate just the change in spin product

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

#448 - ENH: Square with x*x rather than x**2

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

#447 - ENH: use math.math rather than np.math in MC

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

#446 - ENH: Performance optimization of trans matrix generation

Pull Request - State: merged - Opened by AlTy over 2 years ago - 6 comments

#445 - Pass symbol by reference

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

#444 - WIP: Fix CLEASE calculator for ase 3.23

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

#443 - STYLE: Define required python in setup.cfg

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

#442 - ENH: use the built-in map.at() functionality, and mark mapping as const

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

#441 - ENH: Temporarily use custom make_supercell function, until new ASE release

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

#440 - DOC: Update install instruction for GUI

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

#439 - ENH: Save .coverage as artifact

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

#438 - MAINT: Remove some useless pylint suppressions

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

#437 - BUG: FixedIndices class was incorrectly unpacking the SystemChange.

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

#436 - Bump version number to 0.11.1

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

#435 - DOC: mention view_templates and view_clusters() in AuCu tutorial

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

#434 - Removes invalid classifier

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

#433 - TST: Adjust templates test

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

#432 - ENH: Allocate basis functions on stack

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

#431 - STYLE: Fix type hint for base MCObserver

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

#430 - Add a minimum requirement on attrs

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

#429 - ENH: CLI command to reconfigure a database from a settings json file

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

#428 - Small adjustments to swapmove generator

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

#426 - ENH: Apply symbol changes to atoms.numbers directly, rather than as a symbol

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

#425 - Add bigmap logo to acknowledgements

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

#424 - Fixes a typo in the NewStructures docstring

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

#423 - Bump version to 0.11.0

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

#422 - Automized pypi uploading

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

#420 - Small optimizations after profiling test suite.

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

#419 - STYLE: Switch to the black code formatter

Pull Request - State: merged - Opened by AlTy almost 3 years ago - 1 comment

#418 - ENH: Allow circumventing checking existence of a structure in the database.

Pull Request - State: merged - Opened by AlTy almost 3 years ago

#417 - ENH: Cache all cluster names, speedup on reconfiguring at least

Pull Request - State: merged - Opened by AlTy almost 3 years ago

#416 - Bump version to 0.10.9

Pull Request - State: merged - Opened by AlTy almost 3 years ago

#415 - ENH: Use packaging for version comparisons

Pull Request - State: merged - Opened by AlTy almost 3 years ago

#414 - Mention fix in releasenotes

Pull Request - State: merged - Opened by AlTy almost 3 years ago

#413 - BUG: rtol in fingerprint equality was messing with accuracies

Pull Request - State: merged - Opened by AlTy almost 3 years ago

#412 - MAINT: Refactor loading CF from database

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

#411 - Cleanup for 0.11.0

Pull Request - State: merged - Opened by AlTy almost 3 years ago

#410 - Bump version

Pull Request - State: merged - Opened by AlTy almost 3 years ago

#409 - DOC: Mention benchmarking in the release notes

Pull Request - State: merged - Opened by AlTy almost 3 years ago

#408 - BUG: Fix pylint errors

Pull Request - State: merged - Opened by AlTy almost 3 years ago

#407 - STYLE: Add conda-forge badge, restyle the badges in README

Pull Request - State: merged - Opened by AlTy almost 3 years ago

#406 - ENH: Support for benchmarking

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

#405 - MAINT: Address scikit-learn deprecation warning

Pull Request - State: merged - Opened by AlTy almost 3 years ago

#404 - STYLE: Prefer setup.cfg over setup.py

Pull Request - State: merged - Opened by AlTy almost 3 years ago - 1 comment

#403 - BUG: view_clusters() broke

Pull Request - State: merged - Opened by AlTy almost 3 years ago

#402 - STYLE: Import wildcard in init.py rather than explicit class

Pull Request - State: merged - Opened by AlTy about 3 years ago

#401 - BUG: incompatibility with older settings json files

Pull Request - State: merged - Opened by AlTy about 3 years ago

#400 - bump version

Pull Request - State: merged - Opened by AlTy about 3 years ago

#399 - MAINT: add scipy as explcit dependency

Pull Request - State: merged - Opened by AlTy about 3 years ago

#398 - Build linux wheels with cibuildwheels

Pull Request - State: merged - Opened by AlTy about 3 years ago - 1 comment

#397 - Silence/fix linter for entire CLEASE package. Start checking pylint in CI properly.

Pull Request - State: merged - Opened by AlTy about 3 years ago - 4 comments

#396 - up flake8 rev version, wasn't respecting the .flake8 config

Pull Request - State: merged - Opened by AlTy about 3 years ago

#394 - changed appveyor settings, to only build on push, not pull request

Pull Request - State: merged - Opened by AlTy about 3 years ago - 1 comment