computationalmaterials/clease issues and pull requests

#153 - ENH: Fit requires first opening the fit dialogue

Issue - State: closed - Opened by AlTy about 5 years ago - 9 comments
Labels: GUI

#152 - BUG: Fix generate_random_concentration

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

#152 - BUG: Occationally LinalgError is raised when comparing structures

Issue - State: closed - Opened by davidkleiven about 5 years ago - 1 comment
Labels: bug

#151 - PERF: Pass primitive cell without background atoms to cluster generator

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

#151 - ENH: Make a function to convert from energy cost per species to ECIs

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

#150 - GUI: Create main MC page containing common things

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

#150 - PERF: Speedup for trans matrix. Reduce number of calls to KDTree

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

#149 - GUI: Create option to view DB

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

#149 - DOC: Ensure doctests run for all pages

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

#148 - DOC: fix for ios error on mac

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

#148 - Add saving via ctrl+s

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

#147 - Create page for executing jobs from GUI

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

#147 - Increase version

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

#146 - DOC: Update user guide page for Au-Cu tutorial

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

#146 - Add abort button on canonical MC

Issue - State: closed - Opened by davidkleiven about 5 years ago - 1 comment
Labels: GUI, enhancement, usability

#145 - STYLE: Add Partner and Support in README

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

#145 - Create doc webpage for metadynamics

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

#144 - GUI for metadynamics

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

#143 - Display LiRichFCC logo

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

#142 - DeprecationWarning from `clease.tools`

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

#142 - BUG: binary-linear not changed to binary_linear in some places

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

#141 - ENH: Support element to be in background in addition to another basis

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

#140 - BUG: 'binary-linear' basis function leads to sqlite3.OperationalError

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

#140 - Testing clease

Issue - State: closed - Opened by jan-janssen about 5 years ago - 4 comments
Labels: Documentation, user

#139 - ENH: fit plot margin changes adaptively

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

#138 - robust view_cluster method

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

#138 - BUG: Handle two few elements error in GS search

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

#137 - BUG: OLS as an option for fit

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

#137 - Error on load when DFT is perfermed for template or primitive_cell

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

#136 - ENH: Use Monte Carlo algorithm for generating ground states

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

#135 - WIP: STYLE: Simplify Evaluate Class

Pull Request - State: closed - Opened by jinchang almost 5 years ago - 10 comments

#134 - ENH: Improved message when DB entries are reconfigured

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

#134 - Create a map from index to 4-vectors

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

#133 - BUG: Convert keys in trans_matrix to int when reading from DB

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

#133 - Create a map from 4-vectors to atomic indices

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

#132 - Metadynamics Monte Carlo

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

#132 - ENH: Option to export dataset to a simple file format

Pull Request - State: merged - Opened by davidkleiven almost 5 years ago - 1 comment
Labels: enhancement, usability

#131 - BUG: Missing `sc` added to GUI in CEBulk setting

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

#130 - update documentation

Issue - State: closed - Opened by jinchang about 5 years ago - 2 comments
Labels: Documentation

#130 - ENH: Clicking on GUI icon open the user guide page

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

#129 - ENH: Updated Settings argument with suitable default values

Pull Request - State: merged - Opened by jinchang almost 5 years ago - 3 comments

#129 - Autodetecting if cached GUI files are outdated

Issue - State: closed - Opened by davidkleiven about 5 years ago - 2 comments
Labels: GUI

#128 - ENH: Updated README to link to our user guide page.

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

#127 - ENH: Make webpage

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

#126 - ENH: Convert fingerprint to dict in Cluster.

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

#125 - Create web page

Issue - State: closed - Opened by davidkleiven about 5 years ago - 3 comments
Labels: Documentation

#125 - BUG: removing redundant entries in concentration class skips one row

Pull Request - State: merged - Opened by jinchang almost 5 years ago - 8 comments

#124 - Small cleanup for tests formatting

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

#123 - ENH: Convert to list of dicts before writing to DB

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

#122 - ENH: Improved logging information

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

#121 - ENH: gui: Make DB select field work

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

#120 - more robust was to visualize clusters.

Issue - State: closed - Opened by jinchang about 5 years ago - 1 comment
Labels: GUI, enhancement, usability

#120 - ENH: Faster fixed volume template construction

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

#119 - ENH: Refactor: All generation methods use insert_structure, tests for number of structure generated

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

#118 - DOC: Update documentation

Pull Request - State: merged - Opened by jinchang about 5 years ago - 4 comments
Labels: Documentation

#118 - Implement DB select condition field

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

#117 - DOC: Create tutorial for GUI

Pull Request - State: merged - Opened by davidkleiven about 5 years ago - 6 comments
Labels: Documentation

#117 - Label on color fits

Issue - State: closed - Opened by davidkleiven about 5 years ago - 1 comment
Labels: GUI

#116 - BUG: Insert the minimum energy structure + respect struct_per_gen in variable template gs

Pull Request - State: merged - Opened by davidkleiven about 5 years ago - 2 comments
Labels: bug

#115 - BUG: Set generation in progress to False on error

Pull Request - State: merged - Opened by davidkleiven about 5 years ago
Labels: bug

#114 - ENH: Don't crash when user has run DFT on templates or primitive_cells

Pull Request - State: merged - Opened by davidkleiven about 5 years ago
Labels: usability

#113 - BUG: gui: DBBrowser: value was not converted to str before checking len(value)

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

#112 - BUG: gui: Set correct error message when eci file is not set

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

#111 - ClusterList has no ase_objtype

Issue - State: closed - Opened by davidkleiven about 5 years ago - 2 comments
Labels: bug

#111 - ENH: gui: Allow users to specify a range of ID for executing jobs

Pull Request - State: merged - Opened by davidkleiven about 5 years ago - 6 comments

#110 - BUG: gui: Job execution page was not saved

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

#109 - SETUP: Make clease work in windows

Pull Request - State: merged - Opened by AlTy about 5 years ago - 3 comments

#108 - ENH: Add generation number when generating new structures

Pull Request - State: merged - Opened by AlTy about 5 years ago

#107 - BUILD: Add toml file to MANIFEST.in

Pull Request - State: merged - Opened by davidkleiven about 5 years ago
Labels: Build

#106 - Rotated cells fails

Issue - State: opened - Opened by davidkleiven about 5 years ago - 4 comments
Labels: bug

#106 - ENH: fit requires opening algo dialogue

Pull Request - State: merged - Opened by AlTy about 5 years ago - 17 comments

#105 - ENH: gui: Create a common MC page

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

#104 - BUILD: Add build dependencies and clean up setup.py

Pull Request - State: merged - Opened by davidkleiven about 5 years ago - 10 comments
Labels: Build

#103 - ENH: Make a function to convert from chemical potential per species to changes in singlet ECIs

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

#102 - ENH: gui: Lightweight DB viewer

Pull Request - State: merged - Opened by davidkleiven about 5 years ago - 1 comment
Labels: GUI

#101 - ENH: Save on command+s for Mac

Pull Request - State: merged - Opened by jinchang about 5 years ago - 3 comments
Labels: enhancement, usability

#100 - ENH: Add page for executing jobs locally

Pull Request - State: merged - Opened by davidkleiven about 5 years ago - 3 comments
Labels: GUI, enhancement

#99 - ENH: Save on ctrl+s

Pull Request - State: merged - Opened by davidkleiven about 5 years ago - 6 comments
Labels: GUI, enhancement

#98 - GUI goes into infinite recursion if DB is old

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

#98 - ENH: Add abort button on MC page

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

#97 - DOC: Add contribution guidelines

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

#96 - STYLE: Depriacation warning and cleanup imports

Pull Request - State: merged - Opened by davidkleiven about 5 years ago
Labels: easy

#95 - Apply Settings button in Settings Panel

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

#95 - ENH: gui: metadynamics page

Pull Request - State: merged - Opened by davidkleiven about 5 years ago - 16 comments
Labels: GUI, enhancement

#93 - remove requirements on having unique first element in each basis

Issue - State: opened - Opened by jinchang about 5 years ago - 2 comments
Labels: code quality, enhancement

#91 - ENH: Template independent info construction

Pull Request - State: merged - Opened by davidkleiven about 5 years ago - 9 comments
Labels: enhancement

#88 - Sublattice CE

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

#84 - ENH: gui: Add labels to ECI plot

Pull Request - State: merged - Opened by davidkleiven about 5 years ago - 6 comments
Labels: GUI

#80 - Add function to verify that users specify a good interval

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

#65 - Tighter cutoff for trans matrix construction

Issue - State: closed - Opened by davidkleiven about 5 years ago - 1 comment
Labels: enhancement

#63 - Pick the most compact set of reference indices

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

#62 - Simplify translational symmetry grouping

Issue - State: closed - Opened by davidkleiven about 5 years ago
Labels: code quality, suggestion

#57 - MP logger should use CLEASE logger

Issue - State: closed - Opened by davidkleiven about 5 years ago - 1 comment
Labels: code quality

#52 - Extract cluster info and trans matrix from existing template

Issue - State: closed - Opened by davidkleiven about 5 years ago - 1 comment
Labels: enhancement

#45 - clusters support up to 7-body

Issue - State: closed - Opened by jinchang over 5 years ago - 1 comment
Labels: C++, easy, enhancement, suggestion

#35 - generic SciKitLearn fitting scheme?

Issue - State: opened - Opened by jinchang over 5 years ago - 1 comment
Labels: enhancement

#34 - additional functions for cf tables

Issue - State: opened - Opened by jinchang over 5 years ago - 1 comment
Labels: enhancement

#33 - make changes in Evaluate to pass instance of L1, L2 classes instead of string

Issue - State: opened - Opened by jinchang over 5 years ago - 5 comments
Labels: enhancement, suggestion

#29 - measure of sampling of large clusters

Issue - State: closed - Opened by jinchang over 5 years ago
Labels: enhancement, suggestion

#26 - Anomaly Detection

Issue - State: opened - Opened by jinchang over 5 years ago - 2 comments
Labels: enhancement, suggestion

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