Ecosyste.ms: Issues

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GitLab.com / computationalmaterials/clease issues and pull requests

#203 - refactor: Numpyify parts of the translation matrix algorithm + remove...

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

#202 - ENH: Allow arbitrary many of elements in using the Polynomial basis function type

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

#202 - BUG: classes not shown in API documentation

Issue - State: closed - Opened by jinchang almost 5 years ago - 1 comment

#201 - simplify settings class

Pull Request - State: merged - Opened by jinchang over 4 years ago - 31 comments

#201 - make the argument names consistent

Issue - State: closed - Opened by jinchang almost 5 years ago - 1 comment
Labels: code quality, enhancement

#200 - DOC: Include Atoms as an option in docstring

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

#200 - Make API documentation vislble on the webpage

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

#199 - include viewing templates in tutorial

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

#199 - ENH: Implement physical ridge

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

#198 - remove reconfigure settings and settings & DB in GUI

Issue - State: closed - Opened by jinchang almost 5 years ago
Labels: GUI

#198 - ENH: Transfer symbols from the atoms object passed by user

Pull Request - State: closed - Opened by davidkleiven almost 5 years ago - 3 comments

#197 - Change default file name in the SaveDialog for exporting data or settings

Issue - State: closed - Opened by jinchang almost 5 years ago
Labels: GUI

#197 - DOC: Add example page on how to specify linear systems of equations

Pull Request - State: merged - Opened by davidkleiven almost 5 years ago - 2 comments
Labels: Documentation

#196 - Refactor: tab layout in GUI

Issue - State: closed - Opened by jinchang almost 5 years ago
Labels: GUI

#196 - refactor+ENH: Major overhaul of GA. Simplify interface, remove dependency on Evaluate

Pull Request - State: merged - Opened by davidkleiven almost 5 years ago - 11 comments

#195 - tutorial page for SequentialClusterRidge

Issue - State: opened - Opened by jinchang almost 5 years ago - 2 comments
Labels: Documentation

#195 - refactor: Remove unused functions in AtomsManager

Pull Request - State: merged - Opened by davidkleiven almost 5 years ago

#194 - DOC: Add a webpage that lists publications using CLEASE

Pull Request - State: merged - Opened by davidkleiven almost 5 years ago - 3 comments
Labels: Documentation

#194 - ENH: Implement and test SISSO

Issue - State: opened - Opened by jinchang almost 5 years ago - 21 comments
Labels: To Do

#193 - Refactor: Split up Evaluate

Issue - State: opened - Opened by davidkleiven almost 5 years ago - 1 comment
Labels: code quality, suggestion

#193 - DOC: Add badge that points to the lates PyPI package

Pull Request - State: merged - Opened by davidkleiven almost 5 years ago

#192 - Inconsistent behavior in LASSO fits

Issue - State: closed - Opened by davidkleiven almost 5 years ago - 6 comments

#191 - ENH: consistent scheme for setting cluster diameter

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

#191 - ENH: Add function to convert singlets to concentrations

Pull Request - State: merged - Opened by davidkleiven almost 5 years ago
Labels: enhancement

#190 - Refactor: Remove db_name from TemplateAtoms

Issue - State: closed - Opened by davidkleiven almost 5 years ago - 4 comments
Labels: suggestion

#190 - ENH: Add random bias potential

Pull Request - State: merged - Opened by davidkleiven almost 5 years ago

#189 - ENH: Add Metropolis path structure generator and MC path extractor

Pull Request - State: merged - Opened by davidkleiven almost 5 years ago - 4 comments
Labels: enhancement

#189 - Should correlation functions be stored in the database?

Issue - State: closed - Opened by davidkleiven almost 5 years ago - 4 comments
Labels: suggestion

#188 - Remove generate_template key-word

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

#188 - ENH: Add separate flexible data manager

Pull Request - State: merged - Opened by davidkleiven almost 5 years ago - 20 comments

#187 - Resolve "User feedback when importing structures"

Pull Request - State: merged - Opened by davidkleiven almost 5 years ago
Labels: GUI, enhancement, usability

#187 - GUI cannot view clusters

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

#186 - ENH: Install clease before building documentation

Pull Request - State: merged - Opened by davidkleiven almost 5 years ago - 2 comments

#186 - GUI indicator during load

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

#185 - Install error for CLEASE

Issue - State: closed - Opened by davidkleiven almost 5 years ago - 2 comments
Labels: user

#185 - STYLE: change inconsistent names to trans_matrix

Pull Request - State: merged - Opened by jinchang almost 5 years ago
Labels: code quality, enhancement

#184 - Helper function to visualize/return template atoms

Issue - State: closed - Opened by jinchang almost 5 years ago - 14 comments

#184 - BUG: Resolve "AssertionError in `_check_cluster_list_consistency`"

Pull Request - State: merged - Opened by jinchang almost 5 years ago - 1 comment

#183 - BUG: basis elements not parsed correctly when tuple is used.

Issue - State: closed - Opened by jinchang almost 5 years ago - 3 comments

#183 - DOC: Add API documentation on webpage

Pull Request - State: merged - Opened by davidkleiven almost 5 years ago - 1 comment

#182 - ENH: Reconfigure action group changed to reconfig. DB

Pull Request - State: merged - Opened by jinchang almost 5 years ago
Labels: GUI

#182 - PERF: Make initialization for background elements faster

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

#181 - ENH: Add functions to retrieve all templates and view them

Pull Request - State: merged - Opened by davidkleiven almost 5 years ago

#181 - BUG: generated GS structures do not have calculator and energy

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

#180 - ENH: Customize default filename in save dialog

Pull Request - State: merged - Opened by davidkleiven almost 5 years ago
Labels: GUI

#180 - No numbers in fit graphs in gui

Issue - State: closed - Opened by stly almost 5 years ago - 1 comment
Labels: GUI

#179 - Refactor: tab layout in GUI

Pull Request - State: merged - Opened by jinchang almost 5 years ago
Labels: GUI

#179 - ENH: Make background element support more flexible

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

#178 - BUG: gui: Import all structures from trajectory when only initial structures is provided

Pull Request - State: merged - Opened by davidkleiven almost 5 years ago
Labels: GUI, bug

#177 - ENH: gui: Add option to export the settings such that it can be loaded in a script

Pull Request - State: merged - Opened by davidkleiven almost 5 years ago - 2 comments
Labels: GUI, usability

#177 - Ground state generation fails if for certain concentrations

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

#176 - ENH: Add pair constraints such that one can control the possible pairs during MC

Pull Request - State: merged - Opened by davidkleiven almost 5 years ago - 7 comments

#176 - AssertionError in `_check_cluster_list_consistency`

Issue - State: closed - Opened by maruh almost 5 years ago - 15 comments

#175 - ENH: Add fitting scheme that optimizes the cluster support

Pull Request - State: merged - Opened by davidkleiven almost 5 years ago - 12 comments

#175 - 'sc' is missing from crystal structure option in GUI

Issue - State: closed - Opened by jinchang almost 5 years ago
Labels: GUI, bug

#174 - Error with newest dev version of ASE

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

#174 - STY: Take primitive cell as argument instead of db_name

Pull Request - State: merged - Opened by davidkleiven almost 5 years ago
Labels: suggestion

#173 - update README

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

#173 - ENH: removed requirements.txt

Pull Request - State: merged - Opened by jinchang almost 5 years ago

#172 - clicking on GUI icon should take to gitlab.io page

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

#172 - ENH: Save generation scheme from NewStruct page in GUI

Pull Request - State: merged - Opened by davidkleiven almost 5 years ago
Labels: GUI, usability

#171 - Simulated Annealing in structure generation should call MC

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

#171 - STY: Remove unused generate_template key word

Pull Request - State: merged - Opened by davidkleiven almost 5 years ago
Labels: code quality

#170 - settings paramters

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

#170 - ENH: MCObservers check that the user specified interval is OK

Pull Request - State: merged - Opened by davidkleiven almost 5 years ago
Labels: enhancement, usability

#169 - BUG: Avoid filtering cluster names when no restrictions are given

Pull Request - State: merged - Opened by davidkleiven almost 5 years ago - 2 comments

#169 - ignore_background

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

#168 - 'ClusterList' object has no attribute 'ase_objtype'

Issue - State: closed - Opened by jinchang about 5 years ago - 5 comments
Labels: bug

#168 - ENH: Make size argument more intuitive by creating MC cell from primitive

Pull Request - State: merged - Opened by davidkleiven almost 5 years ago
Labels: GUI, suggestion, usability

#167 - ENH: Generate fewer templates

Issue - State: closed - Opened by davidkleiven about 5 years ago
Labels: enhancement

#167 - ENH: Don't overwrite status messages from apply_settings on load

Pull Request - State: merged - Opened by davidkleiven almost 5 years ago
Labels: GUI

#166 - BUG: GUI calls a function that is removed

Pull Request - State: merged - Opened by davidkleiven almost 5 years ago
Labels: GUI

#166 - function to determine the number of structures to be generated

Issue - State: closed - Opened by jinchang about 5 years ago - 2 comments
Labels: bug, unittest

#165 - generation scheme in New Structure panel should be saved/loaded

Issue - State: closed - Opened by jinchang about 5 years ago
Labels: GUI, usability

#165 - ENH: Check basis_element types to ensure it is either list of tuple

Pull Request - State: merged - Opened by jinchang almost 5 years ago - 1 comment

#164 - generating GS structure leads to an error from time to time

Issue - State: closed - Opened by jinchang about 5 years ago - 1 comment
Labels: bug, unittest

#163 - PERF: Remove KDTree and wrap_position from to_atom_index. Use look-up-table instead.

Pull Request - State: merged - Opened by davidkleiven almost 5 years ago - 1 comment

#163 - DOC: Create tutorial for GUI

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

#162 - WIP: ENH: ClusterManager can read from JSON file if clusters are already computed

Pull Request - State: closed - Opened by davidkleiven almost 5 years ago - 2 comments

#162 - Improve performance on the trans_matrix construction

Issue - State: closed - Opened by davidkleiven about 5 years ago
Labels: enhancement

#161 - ENH: gui: Add button to export the dataset from GUI

Pull Request - State: merged - Opened by davidkleiven almost 5 years ago

#160 - ENH: Remove templates from database

Pull Request - State: merged - Opened by davidkleiven almost 5 years ago - 2 comments

#160 - Structure generation gets stuck when error happen in generate

Issue - State: closed - Opened by davidkleiven about 5 years ago
Labels: bug

#159 - Extract the MC cell from the primitive cell instead of the active template

Issue - State: closed - Opened by davidkleiven about 5 years ago
Labels: GUI, suggestion, usability

#159 - WIP: Implement CESlab

Pull Request - State: closed - Opened by davidkleiven almost 5 years ago - 1 comment

#158 - ENH: Implement robust method of viewing clusters

Pull Request - State: merged - Opened by davidkleiven almost 5 years ago

#157 - ENH: Robust way of viewing clusters

Pull Request - State: closed - Opened by davidkleiven almost 5 years ago

#157 - DB viewer crashes under certain conditions

Issue - State: closed - Opened by davidkleiven about 5 years ago
Labels: GUI, bug

#156 - ENH: Implement sublattice CE

Pull Request - State: closed - Opened by davidkleiven almost 5 years ago - 1 comment

#156 - Inconsistent names in GUI

Issue - State: closed - Opened by davidkleiven about 5 years ago - 4 comments
Labels: GUI

#155 - WIP: Resolve "Sublattice CE"

Pull Request - State: closed - Opened by davidkleiven almost 5 years ago

#155 - staus message on GUI

Issue - State: closed - Opened by jinchang about 5 years ago - 3 comments
Labels: GUI, enhancement, suggestion

#154 - Bf set selection

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

#154 - Using CLEASE on Windows

Issue - State: closed - Opened by AlTy about 5 years ago - 4 comments