Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitLab.com / computationalmaterials/clease issues and pull requests

#253 - incorrect concentrations for sublattice with background ions

Issue - State: closed - Opened by bz1 almost 4 years ago - 5 comments

#253 - PERF: Store dict with ids by name for faster cluster by name

Pull Request - State: merged - Opened by davidkleiven over 4 years ago - 1 comment

#252 - Return the smallest possible cell when generating new structures

Issue - State: opened - Opened by jinchang about 4 years ago - 4 comments
Labels: To Do

#251 - Separate GUI from CLEASE

Issue - State: closed - Opened by AlTy about 4 years ago - 3 comments
Labels: suggestion

#251 - refactor: bypassing ASE DB wrapper in new_struct

Pull Request - State: merged - Opened by jinchang over 4 years ago - 12 comments

#250 - mypy checking

Issue - State: opened - Opened by AlTy about 4 years ago
Labels: To Do, code quality

#250 - unittest: Test only predictions for linear dependent columns

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

#249 - pylint analysis

Issue - State: opened - Opened by AlTy about 4 years ago
Labels: To Do, code quality

#248 - Moving to logging module

Issue - State: closed - Opened by AlTy about 4 years ago - 1 comment
Labels: To Do, code quality

#248 - ENH: store energy when GS structure is generated

Pull Request - State: merged - Opened by jinchang over 4 years ago - 5 comments

#247 - More MC constraint entry points

Issue - State: closed - Opened by AlTy about 4 years ago - 5 comments
Labels: enhancement, suggestion

#247 - BUG: BinaryLinear custom name not parsed

Pull Request - State: merged - Opened by jinchang over 4 years ago - 1 comment

#246 - BUG: typo in cluster manager

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

#246 - Refactor testing

Issue - State: closed - Opened by AlTy about 4 years ago
Labels: code quality, easy, unittest

#245 - Large difference between L1 and L2 regularization

Issue - State: closed - Opened by ajaberi1 about 4 years ago - 19 comments
Labels: user

#245 - BUG: Typo in cluster manager

Pull Request - State: closed - Opened by jinchang over 4 years ago

#244 - STYLE: camel-case to snake-case

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

#244 - Local Cluster expansion for activation barriers

Issue - State: closed - Opened by ajaberi1 about 4 years ago - 11 comments
Labels: enhancement, suggestion, user

#243 - ENH: improve the plot_cv and alpha_cv in evaluate class

Pull Request - State: merged - Opened by revol2236 over 4 years ago - 11 comments

#243 - Cleanup gitlab CI

Issue - State: closed - Opened by AlTy about 4 years ago - 1 comment
Labels: Doing

#242 - ENH: Improved docstring in Evaluate

Pull Request - State: merged - Opened by jinchang over 4 years ago - 1 comment

#242 - Energy + standard deviation for predictions

Issue - State: opened - Opened by davidkleiven about 4 years ago - 1 comment
Labels: suggestion

#241 - ENH: Separate the plot_fit from evaluate class

Pull Request - State: merged - Opened by revol2236 over 4 years ago - 47 comments

#241 - BUG: Physical Ridge does not use normalized data when not consrained

Issue - State: closed - Opened by davidkleiven about 4 years ago
Labels: bug

#240 - Vacancies (X) cause error in Quantum espresso calculation

Issue - State: closed - Opened by ajaberi1 over 4 years ago - 7 comments

#240 - ENH: Extract all correlation functions when cf_names is None

Pull Request - State: merged - Opened by davidkleiven over 4 years ago
Labels: usability

#239 - Error while evaluating the CE

Issue - State: closed - Opened by ajaberi1 over 4 years ago - 3 comments

#239 - BUG: Unexpected error when `Evaluate` has cluster size and diameter specified.

Pull Request - State: merged - Opened by jinchang over 4 years ago - 15 comments

#238 - Create webpage/tutorial for importing structures

Issue - State: closed - Opened by davidkleiven over 4 years ago
Labels: Documentation

#238 - ENH: Add calculator for volume dependent ECIs

Pull Request - State: merged - Opened by davidkleiven over 4 years ago - 15 comments
Labels: enhancement

#237 - BUG: Duplicate constraints

Issue - State: closed - Opened by davidkleiven over 4 years ago - 15 comments
Labels: Doing, bug

#237 - Unittest: add unittest for evaluate

Pull Request - State: merged - Opened by revol2236 over 4 years ago - 24 comments

#236 - STYLE+Unittest: Add typing about cluster_generator and unittest

Pull Request - State: merged - Opened by revol2236 over 4 years ago - 21 comments

#236 - DOC: Improve docstring for grouped_basis

Issue - State: closed - Opened by davidkleiven over 4 years ago
Labels: Documentation, easy

#235 - [WIP]STYLE: add typing about cluster and docstring by flake8

Pull Request - State: closed - Opened by revol2236 over 4 years ago - 31 comments

#235 - unclosed file warning in tests

Issue - State: closed - Opened by jinchang over 4 years ago

#234 - remove ASE wrapper for SQL calls

Issue - State: opened - Opened by jinchang over 4 years ago - 1 comment

#234 - [WIP] STYLE: add typing in montecarlo and docstring by flake8

Pull Request - State: closed - Opened by revol2236 over 4 years ago - 2 comments

#233 - STYLE: add unittest of regression and cluster and exclude the line by flags for coverage

Pull Request - State: merged - Opened by revol2236 over 4 years ago - 5 comments

#233 - Unittest keeps failing

Issue - State: closed - Opened by jinchang over 4 years ago - 1 comment

#232 - CI+STY: Add flake8 to test and fix flake8 violations

Pull Request - State: merged - Opened by davidkleiven over 4 years ago - 1 comment

#232 - ENH: refactor CLEASE calculator

Issue - State: closed - Opened by jinchang over 4 years ago

#231 - STYLE: add typing in regression physical_ridge

Pull Request - State: merged - Opened by revol2236 over 4 years ago - 10 comments

#230 - STYLE: remove remaining plotting feature in Evaluate

Issue - State: opened - Opened by jinchang over 4 years ago

#230 - STYLE: setting to settings

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

#229 - DOC: include the use of plotting class

Issue - State: opened - Opened by jinchang over 4 years ago - 2 comments

#229 - Unittest+BUG: UnitTest for cluster_list and tools and fix the bug

Pull Request - State: merged - Opened by revol2236 over 4 years ago - 3 comments

#228 - ENH: get_ce_energy helper function

Pull Request - State: merged - Opened by jinchang over 4 years ago - 5 comments

#228 - ENH: Separate the plots from evaluate class

Issue - State: closed - Opened by revol2236 over 4 years ago - 25 comments

#227 - UnitTest for cluster_list and tools

Pull Request - State: closed - Opened by revol2236 over 4 years ago - 5 comments

#227 - Extract all correlation functions if not specified

Issue - State: closed - Opened by davidkleiven over 4 years ago - 1 comment
Labels: usability

#226 - Make CLEASE independent of lattice constant

Issue - State: opened - Opened by jinchang over 4 years ago - 3 comments

#226 - Typing part of cluster_* except cluster_generator

Pull Request - State: closed - Opened by revol2236 over 4 years ago - 16 comments

#225 - suggestion: Exclude lines of code that are useless to analyze from coverage.

Issue - State: closed - Opened by revol2236 over 4 years ago - 5 comments
Labels: suggestion

#225 - unittest+bug: Ensure that the template atoms is 4x4x4 to avoid TooFewElementsError

Pull Request - State: merged - Opened by davidkleiven over 4 years ago
Labels: bug, unittest

#224 - change argument name `setting` to `settings`

Issue - State: closed - Opened by jinchang over 4 years ago - 1 comment

#224 - BUG: Avoid making greater or lesser comparisons on dict

Pull Request - State: merged - Opened by davidkleiven over 4 years ago
Labels: bug

#223 - Save settings in db

Issue - State: opened - Opened by jinchang over 4 years ago - 2 comments

#223 - ENH: Factory method for slab CE calculations

Pull Request - State: merged - Opened by davidkleiven over 4 years ago - 9 comments

#222 - Function to calculate the energy of a structure

Issue - State: closed - Opened by davidkleiven over 4 years ago - 4 comments
Labels: easy, suggestion, usability

#222 - Montecarlo add typing

Pull Request - State: closed - Opened by revol2236 over 4 years ago - 58 comments

#221 - ENH: added typing

Pull Request - State: merged - Opened by jinchang over 4 years ago - 26 comments

#220 - Why do we have `max_cluster_size`?

Issue - State: closed - Opened by davidkleiven over 4 years ago - 1 comment
Labels: code quality, usability

#220 - ENH: Add typing

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

#219 - Experiment: Refactor compiled code using C and CFFI

Issue - State: closed - Opened by davidkleiven over 4 years ago
Labels: code quality, suggestion

#219 - Data Manager that extracts a data set where ECIs are volume dependent

Pull Request - State: merged - Opened by davidkleiven over 4 years ago - 14 comments

#218 - Simple transform from print to logger

Pull Request - State: merged - Opened by revol2236 over 4 years ago

#217 - ENH: Add utility functions for CLEASE specific database properties. CLI uses...

Pull Request - State: merged - Opened by davidkleiven over 4 years ago - 1 comment
Labels: enhancement, usability

#217 - Calculator that handles volume dependent ECIs

Issue - State: closed - Opened by davidkleiven over 4 years ago
Labels: enhancement

#216 - ENH: Add data manager that extracts correlation functions and final volume

Pull Request - State: merged - Opened by davidkleiven over 4 years ago - 14 comments
Labels: enhancement

#216 - Fit volume dependent ECIs

Issue - State: opened - Opened by davidkleiven over 4 years ago
Labels: enhancement

#215 - Datamanager that extracts correlation functions and volume

Issue - State: closed - Opened by davidkleiven over 4 years ago
Labels: enhancement

#215 - BUG: Add todict method to BasisFunction + ensure basis function scheme is...

Pull Request - State: merged - Opened by davidkleiven over 4 years ago
Labels: bug

#214 - BUG: Compare against sorted list of unique elements without background

Pull Request - State: merged - Opened by davidkleiven over 4 years ago - 1 comment
Labels: bug

#214 - BUG: Basis function class needs to/from dict method

Issue - State: closed - Opened by davidkleiven over 4 years ago
Labels: bug

#213 - FIX: Avoid max number of variable limit

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

#213 - Problems with semi-grand canonical MC for multi component systems

Issue - State: closed - Opened by jolla.kullgren over 4 years ago - 5 comments
Labels: user

#212 - Remove the print statements and replace with logger calls

Issue - State: closed - Opened by jinchang over 4 years ago - 1 comment
Labels: code quality, easy, enhancement, usability

#212 - FIX: Revert context in reconfigure

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

#211 - Generalize Polynomial basis functions to arbitrary elements

Issue - State: closed - Opened by davidkleiven over 4 years ago - 2 comments
Labels: code quality, enhancement

#211 - PERF: Delete external table before reconfiguring

Pull Request - State: closed - Opened by davidkleiven over 4 years ago

#210 - ENH: Optimize the query for correlation function extraction

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

#210 - C++ code should not print anything

Issue - State: closed - Opened by davidkleiven over 4 years ago
Labels: C++

#209 - ENH: Use a context in reconfigure

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

#209 - Use singular value decomposition in Tikhonov regression

Issue - State: opened - Opened by davidkleiven over 4 years ago - 3 comments
Labels: enhancement

#208 - ENH: change Skewness Factor in GUI to skew threshold

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

#208 - Using the Typing module

Issue - State: closed - Opened by AlTy almost 5 years ago - 2 comments
Labels: code quality

#207 - ENH: use f-string for printing strings with arguments

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

#207 - Add example page with linear system of equations

Issue - State: closed - Opened by davidkleiven almost 5 years ago
Labels: Documentation

#206 - Change temporary backup to only one file

Issue - State: closed - Opened by davidkleiven almost 5 years ago - 1 comment
Labels: GUI, suggestion

#206 - refactor: Update NewStruct to use typing and string

Pull Request - State: merged - Opened by jinchang over 4 years ago - 23 comments

#205 - Correlation function changed after simulated annealing

Issue - State: opened - Opened by davidkleiven almost 5 years ago
Labels: bug

#205 - ENH: Add sparsifier class that iteratively removes small coefficients

Pull Request - State: merged - Opened by davidkleiven over 4 years ago - 3 comments
Labels: enhancement

#204 - refactor: Create a central macro for turning on/off debug messages in the extensions

Pull Request - State: merged - Opened by davidkleiven over 4 years ago - 1 comment
Labels: C++

#204 - User feedback when importing structures

Issue - State: closed - Opened by davidkleiven almost 5 years ago
Labels: GUI, enhancement, usability

#203 - DOC: move "Partners and Support" to user guide webpage

Issue - State: opened - Opened by jinchang almost 5 years ago