Ecosyste.ms: Issues

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GitLab.com / computationalmaterials/clease issues and pull requests

#393 - use pyclean to clean out __pycache__ and .pyc files more consistently

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

#392 - setup_requires is deprecated by setuptools

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

#391 - add tox.ini file, and some updates to mypy.ini

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

#390 - Test windows and macos builds and tests with appveyor.

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

#389 - BUG: Clusters were not being cut off properly.

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

#388 - Bug: wrong property name in clusters_table()

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

#387 - Temporarily change to image:python3.9 in CI

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

#386 - CLEASE Clustering

Pull Request - State: merged - Opened by AlTy about 3 years ago - 26 comments

#385 - STYLE: Some stylistic changes to atoms.cpp.

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

#384 - STYLE: Use ternary operator in spin_product_one_atom to get index

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

#383 - ENH: Add synchronization method to MC Evaluator

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

#381 - DOC: Update the contributing page, fix broken markdown link

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

#380 - fix typo in makefile

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

#379 - ENH: Avoid unnecessary copies in constructor

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

#378 - Atoms c++ which wraps the ase.Atoms object, as well as a set of 4-vector objects.

Pull Request - State: merged - Opened by AlTy about 3 years ago - 15 comments

#376 - Move to standard library random rather than numpy.random

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

#375 - Mention removing Kivy based GUI in favor of clease-gui package

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

#374 - deprecate usage of max_cluster_size

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

#373 - ENH+MAINT: Add trial move generator for SGC moves restricted to each basis +...

Pull Request - State: merged - Opened by davidkleiven about 3 years ago - 20 comments

#372 - MC and Settings Speedbumps

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

#371 - Document the BaseMC class

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

#370 - Disallow warnings in doctest, fix associated errors

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

#369 - Add reference to the new jupyter based CLEASE GUI in README.

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

#368 - Closes #236: DOC: Improve docstring for grouped basis

Pull Request - State: merged - Opened by davidkleiven about 3 years ago - 2 comments
Labels: Documentation, easy

#367 - Closes #265: BUG: Fix seg fault when only empty and singlet cluster is...

Pull Request - State: merged - Opened by davidkleiven about 3 years ago - 11 comments
Labels: bug

#366 - Fix README coverage badge link to new test location

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

#365 - Use latest python image for the gitlab CI.

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

#363 - Version 0.10.6

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

#362 - properly clean up pycache files, and add missing -f flag

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

#361 - Update precommit rules

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

#360 - WIP: Rework evaluate

Pull Request - State: closed - Opened by AlTy about 3 years ago - 2 comments

#359 - ENH: Add function that calculates the four vectors for all atoms in an atoms pbject

Pull Request - State: merged - Opened by davidkleiven about 3 years ago - 17 comments

#358 - WIP: Cefit dataclass

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

#357 - make a new module for datastructures, move SystemChange into that new module

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

#356 - WIP: ENH: Add function that calculates the four vectors for all atoms in an atoms pbject

Pull Request - State: closed - Opened by davidkleiven about 3 years ago - 15 comments

#355 - Remove the CLEASE GUI

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

#354 - add logo to doc page

Pull Request - State: merged - Opened by AlTy about 3 years ago - 32 comments

#353 - Add link to RTD documentation, and use the README on the pypi page

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

#352 - npj anionic redox paper to publication list

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

#351 - proper version number in the CLEASE documentation file

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

#350 - add requirements file for readthedocs

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

#349 - Use click for the CLEASE CLI

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

#348 - restructure the API section, and add Monte Carlo Evaluator documentation

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

#347 - Use a MC evaluator class to allow user customization when evaluating energies

Pull Request - State: merged - Opened by AlTy about 3 years ago - 51 comments

#346 - Rearange packages in setup.py extras

Pull Request - State: merged - Opened by AlTy over 3 years ago
Labels: easy

#344 - allow arbitrary keywords in reconfigure

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

#343 - Delay construction of clusters, translation matrix and cluster list until requested

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

#342 - Up version to 0.10.5

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

#341 - BUG: Treating grouped sublattices as separate lattices, and miscounting the active sites

Pull Request - State: merged - Opened by AlTy over 3 years ago - 5 comments
Labels: bug, unittest

#340 - ENH: Allow for arbitarily large cluster sizes

Pull Request - State: merged - Opened by AlTy over 3 years ago - 11 comments
Labels: C++, enhancement

#339 - Fix missing figure, issue #263

Pull Request - State: merged - Opened by AlTy over 3 years ago - 16 comments

#338 - bump version number

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

#337 - add doc to extras, and add some release notes for 0.10.3

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

#336 - create a separate plot convex hull function

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

#335 - ENH: Interactivity in Convex plot

Pull Request - State: merged - Opened by smobin over 3 years ago - 8 comments

#334 - Few style things in post processing plots

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

#333 - BUG: Check atoms is Atoms

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

#332 - store alpha and cv after calculating them

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

#331 - Remove global logging setting

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

#330 - ENH: Fit properties other than energy

Pull Request - State: merged - Opened by smobin over 3 years ago - 4 comments

#329 - WIP: Refactor of evaluate

Pull Request - State: closed - Opened by AlTy over 3 years ago - 7 comments

#328 - _accept in structgen is not abstract

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

#327 - Question and probable problems about metadynamics sampling

Issue - State: opened - Opened by ziqiwang1 almost 2 years ago - 5 comments

#327 - Structure generation of pure elements

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

#326 - increment version number to 0.10.3

Pull Request - State: merged - Opened by jinchang over 3 years ago

#326 - Trouble reproducing the AuCu convex hulll

Issue - State: closed - Opened by ziqiwang1 almost 2 years ago - 2 comments

#325 - Code for thermodynamic integration and phase diagram plotting

Issue - State: opened - Opened by ziqiwang1 almost 2 years ago - 1 comment

#325 - add alexander as author

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

#324 - LOOCV convergence issues

Issue - State: opened - Opened by laurenmm almost 2 years ago - 2 comments

#324 - Update releasenotes.rst

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

#323 - Reconfigure settings error

Issue - State: closed - Opened by laurenmm almost 2 years ago - 3 comments

#323 - Add releasenotes on MC step counter bug fix

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

#322 - C++14

Issue - State: closed - Opened by AlTy almost 2 years ago - 4 comments

#322 - Always reset step counter and num accepted in new MC run

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

#321 - SGC Obs

Issue - State: opened - Opened by AlTy almost 2 years ago - 2 comments

#320 - WIP: Testing of structgen

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

#319 - How to build slab model?

Issue - State: opened - Opened by ZER0-auto almost 2 years ago - 8 comments

#319 - STY: Rename barrier model to more conventional name, add a few references

Pull Request - State: merged - Opened by davidkleiven almost 4 years ago - 3 comments

#318 - cutoff radius for slab model

Issue - State: opened - Opened by jinxing.gu almost 2 years ago - 5 comments

#318 - ENH: Make structure generator abstract, and also _accept

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

#317 - The energy used for training

Issue - State: opened - Opened by jinxing.gu almost 2 years ago - 4 comments

#317 - MAINT: Structure generation module

Pull Request - State: merged - Opened by AlTy almost 4 years ago
Labels: code quality

#316 - DOC: Update releasenotes to include auto workdir and jsonio

Pull Request - State: merged - Opened by AlTy almost 4 years ago
Labels: Documentation

#315 - ENH: Add releasenotes.rst and CHANGELOG

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

#314 - ENH Auto workdir fixture

Pull Request - State: merged - Opened by AlTy almost 4 years ago - 1 comment
Labels: unittest

#314 - Difference between loocv and rmse in energy plots?

Issue - State: closed - Opened by laurenmm about 2 years ago - 2 comments

#313 - Update the version requirement in setup.py

Pull Request - State: merged - Opened by bz1 almost 4 years ago - 2 comments

#312 - ENH: Add jsonio feature

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

#312 - Do we remove parameter "prop" in Evaluate?

Issue - State: closed - Opened by ZER0-auto about 2 years ago - 2 comments

#311 - Storing relaxed structure in database

Issue - State: closed - Opened by ajaberi1 about 2 years ago - 6 comments

#311 - FIX: Use append instead of write

Pull Request - State: merged - Opened by davidkleiven almost 4 years ago - 8 comments
Labels: bug, usability

#310 - How to update cf value in database?

Issue - State: closed - Opened by ZER0-auto about 2 years ago - 2 comments

#310 - DOC: version incremented to 0.10.2

Pull Request - State: merged - Opened by jinchang almost 4 years ago

#309 - How to set chem_pot for ternary SGCMC?

Issue - State: closed - Opened by ZER0-auto over 2 years ago - 2 comments