Changelog

v0.22.3 (2023-09-22)

v0.22.2 (2023-09-13)

Fix

  • findSlope: Synchronised printing outputs with actual box-counting results when previous values are returned (7a9b15e)

v0.22.1 (2023-09-12)

Fix

  • findNN: Enlarged stepSize to identify neighbours on surface with {100} packings (4f51e17)

v0.22.0 (2023-09-11)

Feature

  • runBoxCnt: Added bulkCN as optional argument (ddc8b7a)

  • runBoxCnt: Added radMult as an optional argument (2464081)

v0.21.2 (2023-09-05)

v0.21.1 (2023-08-22)

v0.21.0 (2023-08-16)

Feature

  • findAtomsWithSurfNeighs: Renamed findTargetAtoms() (e4ff459)

  • runBoxCnt: Modified default value for minSample (866d551)

Fix

  • tests: Updated test functions related to findTargetAtoms() (e0a2557)

Performance

  • scanBox: Removed redundant steps for inclusion of inner surface box counts (94da738)

v0.20.13 (2023-08-12)

v0.20.12 (2023-08-12)

v0.20.11 (2023-08-12)

Fix

v0.20.10 (2023-08-12)

Fix

v0.20.9 (2023-08-12)

v0.20.8 (2023-08-12)

Fix

  • ci-cd.yml: Separate out a new pipeline for publishing (f7a9989)

  • ci-cd.yml: Added permission lines to specify trusted publishing flow (589468b)

v0.20.7 (2023-08-12)

v0.20.6 (2023-08-12)

v0.20.5 (2023-08-12)

v0.20.4 (2023-08-12)

v0.20.3 (2023-08-12)

Documentation

  • example: Made sure all codes are visible in notebook (bc6db5c)

  • readme: Fixed pypi readme rendering issue (d6cf985)

v0.20.2 (2023-08-12)

Documentation

  • readme: Attempt to fix pypi readme rendering issue (ac8099a)

  • example: Updated example notebook (753e0f8)

  • Improved consistency of the docstrings for all functions (bbb613d)

  • readme: Made readme statements more concise (f1ef8ce)

v0.20.1 (2023-08-12)

Documentation

  • readme: Fixed position of first image (fbfb2f5)

v0.20.0 (2023-08-12)

Feature

  • findSlope: Modified while loop condition to better reflect the minSample specified (2805b74)

  • findSlope: Modified while loop condition to better reflect the minSample specified (a7b7270)

Fix

  • tests: Removed redundant test combinations (374c5f1)

Documentation

  • findNN: Added docstring for the function (7b22a4c)

Performance

  • findSlope: Added assertion for minSample to make sure it’s integer (ba6698d)

v0.19.5 (2023-08-10)

Fix

  • tests: Corrected the function called to test getCaseStudyPaths() (8dcf30c)

  • test: Corrected the number of case study coordinate files to be retrieved (84afd20)

  • data: Included the rhombic dodecahedron atomic coordinates as data (84edfb7)

v0.19.4 (2023-08-09)

Fix

  • readthedocs: Fixed the rendering errors on Sphinx documentations (850613a)

Documentation

  • init: Made documentations in init.py more concise (49dc087)

v0.19.3 (2023-08-09)

v0.19.2 (2023-08-07)

Fix

  • findSlope: Fixed calling variable before assignment issue (6426881)

v0.19.1 (2023-08-07)

Fix

  • findSlope: Fixed calling variable before assignment issue (c5a94a4)

v0.19.0 (2023-08-07)

Feature

  • findSlope: Returned final range of box lengths (a955fd4)

Fix

  • test: Fixed test function related to findSlope() (8a95cb3)

Documentation

  • example: Updated usage of findSlope() in example notebook (17f5b6f)

v0.18.4 (2023-08-04)

v0.18.3 (2023-08-04)

v0.18.2 (2023-08-02)

Documentation

  • boxCnt: Improved conciseness of the docstring for runBoxCnt() (083f977)

v0.18.1 (2023-08-02)

Fix

  • readme: Fixed readme broken links (dabe6e4)

v0.18.0 (2023-07-30)

Feature

  • datasets: Added functions to access the case study atomic data (126b444)

  • data: Added atomic coordinates used for case studies (8111d48)

Fix

  • tests: Added test function for getCaseStudyDataPaths() (d324685)

Documentation

  • example: Explained the choice of numPoints in example.ipynb (8f45bd2)

v0.17.3 (2023-07-29)

v0.17.2 (2023-07-29)

Fix

  • surfVoxel: Imported cpu_count() from multiprocessing (640025f)

Documentation

  • example: Updated example.ipynb with recoloured and reoriented figures (9c17801)

v0.17.1 (2023-07-29)

Documentation

  • surfVoxel: Simplified docstring for voxelBoxCnts() (4d7a395)

v0.17.0 (2023-07-28)

Feature

  • data: Added validation data (7161b6e)

Fix

  • test: Updated ted test function for validation data (dcc47b9)

  • findTargetAtoms: Enabled the function to handle single atom case (2650e06)

  • Enabled findNN() and findSurf() to handle single atom input (8cfdae4)

Documentation

  • surfVoxel: Updated recommendations of resource allocations for voxelBoxCnts() (e0eedb0)

v0.16.0 (2023-07-27)

Feature

  • boxCnt: Changed ‘lenRange’ into ‘trimLen’ (8c9eeaf)

v0.15.1 (2023-07-25)

v0.15.0 (2023-07-24)

Feature

  • surfVoxel: Implemented parallelisation functionalities for generation of point cloud representation of surface (#1) (1a576ed)

v0.14.1 (2023-07-19)

Documentation

  • example: Updated example.ipynb (578d85d)

v0.14.0 (2023-07-18)

Feature

  • data: Updated example xyz files for scaling tests (2e65389)

Fix

  • test: Updated test functions related to example data (d40e923)

  • datasets: Fixed a typo in getWeakScalingDataPaths() (533b5c7)

  • datasets: Added functions to get example data to package namespace (1302cdc)

  • datasets: Updated functions to get the xyz files used for scaling tests (05f61fb)

v0.13.1 (2023-07-17)

Fix

  • maxWorkers: Fix zero cpu for parallelisation error (af00b98)

v0.13.0 (2023-07-17)

Feature

  • boxLenConc: Optimised resource allocations for more general cases (b107c07)

v0.12.4 (2023-07-17)

Fix

  • boxLenScanMaxWorkers: Fixed formula for resource allocations (165ec58)

v0.12.3 (2023-07-16)

v0.12.2 (2023-07-15)

Documentation

  • readme: Fixed paragraphing problems (a637259)

  • readme: Fixed fastbc repo link (c43c213)

  • readme: Added figures to readme (813de14)

v0.12.1 (2023-07-14)

Fix

  • fastbc: Updated fastbc submodule name (43a9976)

Documentation

  • readme: Removed dollar signs from readme (c6fc475)

v0.12.0 (2023-07-14)

Feature

  • data: Unified and included more example data (c4cbe5e)

Fix

  • findTargetAtoms: Fixed the function for rmInSurf=False (c21fd67)

Performance

  • findSurf: Sped up alpha shape algorithm (427536d)

v0.11.0 (2023-07-13)

Feature

  • data: Added more example data and updated functionalities to get them (d65c3d2)

v0.10.0 (2023-07-12)

Feature

  • findSlope: Added notebook option to findSlope() plots (f6c6123)

  • boxCnt: Moved box-counting functions for each representation to respective modules (e8bbe38)

  • Renamed modules, functions, variables to more concise names (0119301)

Fix

  • test: Updated test functions (894d223)

Documentation

  • example: Updated example notebook (76ecff9)

  • readme: Updated variable name change on readme (ff81621)

v0.9.1 (2023-07-11)

Documentation

  • readme: Added background section to readme (bcfbb62)

  • readme: Omitted features under development (b9af10a)

v0.9.0 (2023-07-10)

Feature

  • minValFromBound: Added the input argument to related functionalities for exact surface representation (0ad3a49)

v0.8.1 (2023-07-08)

Documentation

  • example: Fixed a typo in example.ipynb (157adc3)

v0.8.0 (2023-07-07)

Feature

  • figType: Renamed options for figType based on seaborn style (f1a8fb1)

Documentation

  • readme: Fixed typo in readme (92b38b8)

v0.7.1 (2023-07-05)

v0.7.0 (2023-07-04)

Feature

  • boxLenConc: Implemented automatic parallelisation functionalities (b4f6c36)

Performance

  • boxLenConc: Reduced the number of times of calling cpu_counts() (c0911cf)

v0.6.1 (2023-07-04)

Fix

  • readme: Fixed broken links in readme (3e68a87)

Documentation

  • findSlope: Added in-line comments for findSlope() (573a20c)

v0.6.0 (2023-07-04)

Feature

  • findSlope: Added functionalities to generate publication-ready figures (5653519)

Fix

  • findSlope: Reverted to producing figures with png format (a6ed73e)

Documentation

  • example: Updated example.ipynb with new figures (8341718)

v0.5.0 (2023-07-03)

Feature

  • pointcloud: Implemented and provided clear instructions to use point cloud surface representation related functionalities (62d247c)

Fix

  • setup: Turned tuple for classifiers in setup.py into list (5fa7910)

Documentation

  • example: Deleted .virtual_documents from docs/ (78dbe38)

  • example: Updated example.ipynb to make sure fastBC executable could be detected (42cd8a6)

v0.4.4 (2023-07-01)

Documentation

  • readme: Updated readme to specify the delay in point cloud functionalities (4d73e24)

v0.4.3 (2023-07-01)

Fix

  • test: Commented out tests for functionalities related to point cloud representation temporarily (86c5192)

  • test: Fixed missing directory error when running pytest from package root (062c4db)

  • mkdir: Made sure that directories are generated before files are (c529767)

Documentation

v0.4.2 (2023-06-30)

Fix

  • cicd: Updated ci-cd workflow (24b253c)

v0.4.1 (2023-06-29)

v0.4.0 (2023-06-30)

Feature

Fix

  • findSurf: Fixed ‘numNeigh’ option in findSurf() (796d14c)

  • scanAllAtoms: ScanAllAtoms() now prints 1/eps instead of magnFac (2c3b4a3)

  • datasets: GetExampleDataPath() returns str instead of PosixPath (6989942)

Documentation

  • readme: Updated readme (3ab9697)

  • mult: Added recommendations for radMult and alphaMult to constants.py (90f31b4)

  • example: Completed example.ipynb (4b60535)

  • findSurf: Tidied up docstring for findSurf() (8bb5fb9)

  • help: Elaborated docstring to be returned from help() (543925b)

v0.3.0 (29/06/2023)

Feature

  • Added imports for more functions

Documentation

  • Updated readme and example in docs/

Refactor

  • Added compiled C++ GPU code

v0.2.0 (29/06/2023)

Feature

  • Allowed calcBL to be specified for findNN()

Documentation

  • Updated readme

  • Updated readme for C++ code

  • Updated example in docs/

  • Updated docstrings for surfPointClouds.py functions

Build

  • Updated poetry.lock

v0.1.0 (27/06/2023)

  • First release of sphractal