gitlab.com / materials-modeling/icet issues and pull requests
Labelled with: Code Structure
#573 - Review handling of tolerances on the C++ side
Issue -
State: opened - Opened by rmagnus almost 4 years ago
- 4 comments
Labels: Code Structure
#562 - Review functions for calculating cluster radii, distances etc.
Issue -
State: opened - Opened by rmagnus about 4 years ago
Labels: Code Structure
#556 - Improve structure of MatrixOfEquivalentPositions
Issue -
State: opened - Opened by rmagnus about 4 years ago
Labels: Code Quality, Code Structure, Documentation
#555 - Review usage of the Cluster class
Issue -
State: closed - Opened by rmagnus about 4 years ago
- 1 comment
Labels: Code Quality, Code Structure
#553 - Refactor SRO and cluster count observer
Issue -
State: opened - Opened by rmagnus about 4 years ago
Labels: Code Quality, Code Structure, mchammer
#552 - Always permute clusters upon initialization of an orbit/orbit list
Issue -
State: closed - Opened by rmagnus about 4 years ago
Labels: Code Quality, Code Structure, Doing
#541 - Transition to trainstation
Issue -
State: closed - Opened by erhart over 4 years ago
- 1 comment
Labels: Code Structure
#536 - Let Orbit handle multicomponent vectors and related quantities
Pull Request -
State: merged - Opened by rmagnus about 4 years ago
- 77 comments
Labels: Code Quality, Code Structure
#535 - Simplified cluster expansion calculator initialization
Pull Request -
State: merged - Opened by rmagnus about 4 years ago
- 30 comments
Labels: Code Quality, Code Structure
#533 - Let Structure work with scaled positions instead of Cartesian coordinates
Pull Request -
State: merged - Opened by rmagnus about 4 years ago
- 7 comments
Labels: Code Structure, Performance
#529 - Better usage of the cluster class
Pull Request -
State: merged - Opened by rmagnus about 4 years ago
- 92 comments
Labels: Code Quality, Code Structure
#523 - Better handling of permutations of clusters in orbits
Pull Request -
State: merged - Opened by rmagnus about 4 years ago
- 56 comments
Labels: Code Quality, Code Structure
#518 - Move MatrixOfEquivalentPositions to Python side
Pull Request -
State: merged - Opened by rmagnus about 4 years ago
- 37 comments
Labels: Code Structure
#515 - Avoid copying local orbit list every time a cluster vector is calculated
Pull Request -
State: merged - Opened by rmagnus about 4 years ago
- 26 comments
Labels: Code Structure, Performance
#513 - Explore multithreading with OpenMP
Pull Request -
State: closed - Opened by rmagnus about 4 years ago
- 18 comments
Labels: Code Structure, Performance
#498 - Towards converting C++ into Python: ManyBodyNeighborList
Issue -
State: opened - Opened by piotr.rozyczko over 5 years ago
- 7 comments
Labels: Code Structure, icet
#498 - Transition to trainstation
Pull Request -
State: merged - Opened by erikfransson over 4 years ago
- 22 comments
Labels: Code Structure
#493 - Resolve distinction between parameters and ECIs
Issue -
State: closed - Opened by erhart over 5 years ago
- 17 comments
Labels: Code Structure, Doing
#461 - Handle property change calculation inside calculator
Pull Request -
State: merged - Opened by rmagnus over 5 years ago
- 5 comments
Labels: Code Structure, mchammer
#452 - Resolve "Distinction between parameters and ECIs"
Pull Request -
State: merged - Opened by erikfransson over 5 years ago
- 19 comments
Labels: Code Structure
#448 - Circular calls between get_data and get_trajectory
Issue -
State: closed - Opened by erhart almost 6 years ago
- 12 comments
Labels: Code Quality, Code Structure, Interface
#446 - Update `GroundStateFinder` to use new python-mip features
Issue -
State: closed - Opened by pmla about 6 years ago
- 1 comment
Labels: Code Quality, Code Structure, Suggestion, icet
#439 - Separate GroundStateFinder functions into two modules
Issue -
State: closed - Opened by yoobro about 6 years ago
- 16 comments
Labels: Code Quality, Code Structure, To Do, icet
#438 - Make icet Structure class and remove ASE dependency internally
Issue -
State: closed - Opened by erikfransson about 6 years ago
- 2 comments
Labels: Code Quality, Code Structure, To Do
#435 - Make WangLandauEnsemble child of TBE
Issue -
State: closed - Opened by erhart about 6 years ago
Labels: Code Structure, mchammer
#367 - Add Thermodynamic Base Ensemble
Issue -
State: closed - Opened by erikfransson over 6 years ago
- 13 comments
Labels: Code Structure, Doing, mchammer
#366 - Add a DataContainer.add_ensemble_parameters function
Issue -
State: closed - Opened by erikfransson over 6 years ago
- 5 comments
Labels: Code Quality, Code Structure
#333 - Review tag parameter in SiteOccupancyFactor
Issue -
State: closed - Opened by erhart almost 7 years ago
- 9 comments
Labels: Code Structure, Interface, Review
#315 - Replace copies (and internal class members) with references
Issue -
State: closed - Opened by erhart almost 7 years ago
- 4 comments
Labels: Code Quality, Code Structure, To Do
#312 - EXPLORE: consolidate orbitlist on the python and c++ side
Issue -
State: closed - Opened by angqvist almost 7 years ago
- 1 comment
Labels: Code Quality, Code Structure
#310 - Resolve "Add Thermodynamic Base Ensemble"
Pull Request -
State: merged - Opened by angqvist over 6 years ago
- 55 comments
Labels: Code Structure, Doing, mchammer
#295 - DataContainer should include the ensemble macrostate variables as inmutable parameters
Issue -
State: closed - Opened by williamz almost 7 years ago
- 3 comments
Labels: Code Structure, Review, mchammer
#292 - Remove core_py and associated tests from master
Issue -
State: closed - Opened by throd about 7 years ago
- 1 comment
Labels: Code Quality, Code Structure, Review
#282 - Append data as list of dict in DataContainer
Issue -
State: closed - Opened by williamz about 7 years ago
- 12 comments
Labels: Code Structure, Review
#280 - Resolve "Default observer interval should be len(atoms)"
Pull Request -
State: merged - Opened by erikfransson over 6 years ago
- 1 comment
Labels: Code Structure, Interface
#263 - Move examples into tutorial folder
Issue -
State: closed - Opened by erhart about 7 years ago
Labels: Code Structure, Documentation, To Do
#257 - ENH: Added last_structure property to base_ensemble
Pull Request -
State: closed - Opened by williamz almost 7 years ago
- 5 comments
Labels: Code Structure, Doing, Feature
#256 - Save last state of MC run even if there is no data container filename specified
Issue -
State: closed - Opened by rmagnus about 7 years ago
- 6 comments
Labels: Code Structure, Feature, Review, mchammer
#253 - MAIN: Renamed the site occupancy factor observer and fixed the doc string.
Pull Request -
State: merged - Opened by yoobro almost 7 years ago
Labels: Code Structure, Interface, Review
#247 - Redesign of the parameters in Ensembles
Issue -
State: closed - Opened by erikfransson about 7 years ago
- 10 comments
Labels: Code Structure, Feature, Review
#245 - Clean up observables in DataContainer
Issue -
State: closed - Opened by erhart about 7 years ago
Labels: Code Structure, Review
#241 - Resolve "Save last state of MC run even if there is no data container filename specified"
Pull Request -
State: merged - Opened by williamz almost 7 years ago
- 15 comments
Labels: Code Structure, Doing, Feature, mchammer
#236 - Resolve "DataContainer should include the ensemble macrostate variables as inmutable parameters"
Pull Request -
State: merged - Opened by williamz almost 7 years ago
- 38 comments
Labels: Code Structure, Doing, mchammer
#235 - Moved examples to tutorial/advanced
Pull Request -
State: merged - Opened by erhart almost 7 years ago
Labels: Code Structure, Documentation
#226 - MAINT: removed core_py (including tests and benchmarks)
Pull Request -
State: merged - Opened by erhart about 7 years ago
- 1 comment
Labels: Code Quality, Code Structure
#221 - Undo f-strings in mchammer
Issue -
State: closed - Opened by erikfransson over 7 years ago
- 1 comment
Labels: Code Structure
#213 - Resolve "Refactor get_data and get_average methods in DataContainer"
Pull Request -
State: merged - Opened by erikfransson about 7 years ago
- 14 comments
Labels: Code Structure, Doing, Interface
#193 - TST: Wrap database set up for testing in a function to fix flake8 error when…
Pull Request -
State: merged - Opened by williamz about 7 years ago
- 1 comment
Labels: Code Structure, Review, Tests
#191 - Rename PermutationMap to PermutationMatrix in C++
Issue -
State: closed - Opened by williamz over 7 years ago
- 8 comments
Labels: Code Quality, Code Structure
#185 - Remove atoms from base calculator
Issue -
State: closed - Opened by angqvist over 7 years ago
- 7 comments
Labels: Code Structure, Review
#182 - Resolve "Minimize usage of Structure class in ClusterCounts"
Pull Request -
State: merged - Opened by rmagnus about 7 years ago
- 33 comments
Labels: Code Quality, Code Structure, Documentation, Interface, Tests
#167 - Functionality for calculating energy changes
Issue -
State: closed - Opened by erhart over 7 years ago
- 7 comments
Labels: Code Structure, Feature, Performance, Review
#164 - Implement BaseObserver
Issue -
State: closed - Opened by erhart over 7 years ago
Labels: Code Structure, Interface, Review
#158 - Implement basic DataContainer
Issue -
State: closed - Opened by erhart over 7 years ago
Labels: Code Structure, Feature, Interface
#155 - Return ASE Atoms from ClusterSpace.get_primitive_structure()
Issue -
State: closed - Opened by rmagnus over 7 years ago
- 1 comment
Labels: Code Quality, Code Structure, Interface, Review
#154 - Let StructureContainer figure out mixing energy internally.
Issue -
State: closed - Opened by angqvist over 7 years ago
- 6 comments
Labels: Code Quality, Code Structure, Documentation, Feature
#144 - Resolve "Refactor get_data function of DataContainer"
Pull Request -
State: merged - Opened by williamz over 7 years ago
- 5 comments
Labels: Code Quality, Code Structure
#124 - Resolve "unit test icet/tools/convex_hull.py"
Pull Request -
State: merged - Opened by rmagnus over 7 years ago
Labels: Code Structure, Tests
#124 - Fix import database in script that runs test suites
Issue -
State: closed - Opened by williamz almost 8 years ago
- 3 comments
Labels: Code Structure, Review, Tests
#103 - Python interface to OrbitList
Issue -
State: closed - Opened by angqvist almost 8 years ago
- 1 comment
Labels: Code Quality, Code Structure
#91 - Reorganization of Python modules
Issue -
State: closed - Opened by erhart almost 8 years ago
- 3 comments
Labels: Code Structure
#89 - Resolve "Return ASE Atoms from ClusterSpace.get_primitive_structure()"
Pull Request -
State: merged - Opened by rmagnus over 7 years ago
- 4 comments
Labels: Code Quality, Code Structure, Interface
#87 - StructureContainer: Initialize _structure_list even if no atoms list is given to init
Pull Request -
State: merged - Opened by rmagnus over 7 years ago
Labels: Code Quality, Code Structure, Feature, Review
#60 - Clean up C++ code
Issue -
State: closed - Opened by erhart about 8 years ago
- 10 comments
Labels: Code Quality, Code Structure, Documentation, To Do