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

#309 - FIX: MC no longer repsonsible for checking symbols + remove unused exceptions

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

#308 - ENH: Add version control for databases using metadata table

Pull Request - State: merged - Opened by AlTy almost 4 years ago - 13 comments

#307 - bump CLEASE version

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

#307 - Add constraint on the number of Atoms

Issue - State: closed - Opened by ajaberi1 over 2 years ago - 9 comments

#306 - BUG: fix bug treating background species

Pull Request - State: merged - Opened by bz1 almost 4 years ago - 76 comments

#305 - ENH: Add trial move generator for mixed ensemble

Pull Request - State: merged - Opened by davidkleiven almost 4 years ago - 35 comments
Labels: enhancement

#304 - How can I calculate other properties except 'energy'?

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

#304 - ENH: Tools for inferring the basis of an atoms object

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

#303 - WIP: Refactoring of settings

Pull Request - State: closed - Opened by AlTy about 4 years ago - 3 comments
Labels: code quality, enhancement, usability

#303 - C++ Formatting

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

#302 - Fixes missing coverage link on the gitlab front page.

Pull Request - State: merged - Opened by AlTy about 4 years ago - 2 comments
Labels: Documentation, code quality, unittest

#302 - Montecarlo changing temperature

Issue - State: closed - Opened by AlTy over 2 years ago - 8 comments

#301 - The training results are not physical enough

Issue - State: closed - Opened by ZER0-auto over 2 years ago - 9 comments

#301 - TST: Clease testing refactor

Pull Request - State: merged - Opened by AlTy about 4 years ago - 6 comments
Labels: unittest

#300 - ENH: Add observer that monitors acceptance rate

Pull Request - State: merged - Opened by davidkleiven about 4 years ago - 6 comments

#300 - Numerical stability for constant CF's

Issue - State: opened - Opened by AlTy over 2 years ago

#299 - ENH: Use .json as default file extension for save_eci

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

#299 - Issue with importing supercell in the new version of CLEASE

Issue - State: closed - Opened by ajaberi1 over 2 years ago - 4 comments

#298 - STY: Refactor the conftest.py file

Pull Request - State: merged - Opened by AlTy about 4 years ago - 2 comments
Labels: unittest

#297 - refactor: Separate trial move generation from MC

Pull Request - State: merged - Opened by davidkleiven about 4 years ago - 75 comments

#297 - make a phase diagram

Issue - State: closed - Opened by jinxing.gu over 2 years ago - 9 comments

#296 - Move Clease object away from Calculator

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

#296 - ENH: Add diffusivity observer

Pull Request - State: closed - Opened by davidkleiven about 4 years ago - 1 comment
Labels: enhancement

#295 - ENH: Add class for checking cluster coverage

Pull Request - State: merged - Opened by davidkleiven about 4 years ago - 20 comments

#295 - Getting thermodynamic factor from CLEASE

Issue - State: closed - Opened by ajaberi1 over 2 years ago - 10 comments

#294 - ENH: Logging module

Pull Request - State: merged - Opened by AlTy about 4 years ago - 1 comment

#293 - refactor: Create named tuple SystemChange. Add type hints to Monte Carlo.

Pull Request - State: merged - Opened by davidkleiven about 4 years ago - 5 comments

#293 - Define structure with p1 spacegroup

Issue - State: closed - Opened by ajaberi1 over 2 years ago - 5 comments

#292 - ENH: Add fixed indices constraint

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

#292 - Remove include_background_atoms setter

Issue - State: closed - Opened by AlTy over 2 years ago

#291 - Add example for export and fit using external schemes (e.g. scikit-learn)

Issue - State: opened - Opened by davidkleiven over 2 years ago - 1 comment
Labels: Documentation

#291 - FIX: Transfer symbols from source atoms when attaching calc

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

#290 - Add functionality to do temporary changes

Pull Request - State: merged - Opened by AlTy about 4 years ago - 14 comments

#289 - KMC model

Issue - State: opened - Opened by astridmarthinsen over 2 years ago - 21 comments

#289 - Attach calculator to emin atoms

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

#288 - FIX: Remove probing/adjusting ECIs

Pull Request - State: merged - Opened by davidkleiven about 4 years ago - 13 comments

#288 - Supercell size specification

Issue - State: closed - Opened by AlTy over 2 years ago

#287 - SQS Generation

Issue - State: opened - Opened by jinchang over 2 years ago - 1 comment
Labels: To Do

#287 - ENH: Implement kinetic monte carlo, event generators and a simple barrier model

Pull Request - State: merged - Opened by davidkleiven about 4 years ago - 87 comments

#286 - FIX: Remove redundant constraints. Closes #237

Pull Request - State: merged - Opened by davidkleiven about 4 years ago - 18 comments
Labels: bug

#285 - ENH: A few optimizations from profiling

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

#284 - ENH: add option to run slow tests

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

#284 - Replica Exchange MC

Issue - State: opened - Opened by AlTy over 2 years ago - 1 comment

#283 - ENH: avoid using deepcopy

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

#283 - Update contributing

Issue - State: closed - Opened by AlTy over 2 years ago

#282 - CI cleanup

Pull Request - State: merged - Opened by AlTy about 4 years ago - 1 comment

#282 - Remove deprecated functions and classes

Issue - State: closed - Opened by AlTy almost 3 years ago
Labels: easy

#281 - prospector cleanthrough of tools.py

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

#280 - ENH: Restructuring the code

Pull Request - State: merged - Opened by jinchang about 4 years ago - 46 comments

#280 - Python 3.6 EOL

Issue - State: closed - Opened by AlTy almost 3 years ago

#279 - Strange ConvexHull

Issue - State: closed - Opened by Adaca83 almost 3 years ago - 8 comments

#279 - FIX: Fix normalization problem in PhysicalRidge. Add test that checks fit with...

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

#278 - DOC: Add page for showing how to import data. Closes #238

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

#278 - sklearn Lasso warning

Issue - State: closed - Opened by AlTy about 3 years ago

#277 - Remove gitlab pages

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

#277 - BUG: Use QR decomposition instead of SVD

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

#276 - Improve random concentration generation

Issue - State: opened - Opened by davidkleiven about 3 years ago - 7 comments
Labels: suggestion

#276 - ENH: Add generalized ridge regression

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

#275 - Remove BiasPotential from MC

Issue - State: opened - Opened by davidkleiven about 3 years ago - 3 comments
Labels: code quality, suggestion

#275 - ENH: Higher order cf

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

#274 - Higher order rates in KMC

Issue - State: opened - Opened by davidkleiven about 3 years ago
Labels: enhancement

#274 - ENH: Add constraint for physical ridge

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

#273 - ENH: Add constrained ridge fitting scheme

Pull Request - State: merged - Opened by davidkleiven over 4 years ago - 13 comments

#273 - Use Monte Carlo subpackage during structure generation

Issue - State: opened - Opened by davidkleiven about 3 years ago
Labels: code quality

#272 - Standardized benchmarks

Issue - State: closed - Opened by davidkleiven about 3 years ago - 1 comment
Labels: suggestion

#271 - ENH: Function to remove vacuum from slab

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

#270 - Factor out multiplicity factor of ECI

Issue - State: opened - Opened by davidkleiven about 3 years ago - 5 comments
Labels: suggestion

#270 - ENH: Use group info phys ridge

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

#269 - ENH: Add option to add group information when splitting data

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

#269 - Dataclasses

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

#268 - ENH: DataManager keep tracks group structure of the design matrix

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

#268 - Montecarlo class only handles CLEASE calculator

Issue - State: closed - Opened by AlTy about 3 years ago - 11 comments
Labels: To Do, enhancement

#267 - STY: Rename lattice loop variable from l to latt to satisfy E741

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

#266 - ENH: Add dBdP to the calculator

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

#265 - ENH: Add support for fitting the pressure derivative of the bulk modulus

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

#265 - Segfault if missing 2+ body clusters

Issue - State: closed - Opened by AlTy over 3 years ago

#264 - making supercell of the conventional unit cell for monte carlo simulation

Issue - State: closed - Opened by ajaberi1 over 3 years ago - 2 comments
Labels: user

#264 - ENH: Add MultiStateSGCConcObserver

Pull Request - State: merged - Opened by davidkleiven over 4 years ago - 6 comments

#263 - PERF: Re-use SVD when possible

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

#263 - no matching figure for ref_indx

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

#262 - ENH: Add SVD class for re-using SVDs

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

#262 - Style of convex hull plot

Issue - State: opened - Opened by AlTy over 3 years ago

#261 - Interactivity in Convex plot

Issue - State: opened - Opened by jinchang over 3 years ago - 1 comment

#260 - BUG: Only split name on underscore if underscore is present.

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

#260 - symmetry reduction of generated structure

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

#259 - weighted template

Issue - State: opened - Opened by jinchang over 3 years ago
Labels: enhancement

#259 - ENH: Store distance vectors

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

#258 - BUG: Ensure consistent stoichiometry by using MIC distance instead of extended...

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

#258 - cell shape for `conc_extrema` is not the smallest

Issue - State: closed - Opened by jinchang over 3 years ago
Labels: bug

#257 - CE Slab signature

Issue - State: opened - Opened by AlTy over 3 years ago - 6 comments

#257 - ENH: Add structure refiner

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

#256 - getting error when installing the new version of CLEASE

Issue - State: closed - Opened by ajaberi1 over 3 years ago - 6 comments
Labels: Build, user

#256 - ENH: Add vacuum based on primitive cell

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

#255 - CLEASE DB

Issue - State: opened - Opened by AlTy over 3 years ago - 9 comments

#255 - refactor: removed basestring from ASE

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

#254 - Update the supported ASE versions

Issue - State: closed - Opened by bz1 almost 4 years ago - 1 comment

#254 - refactor: Faster SQL query in Evaluate

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