v0.4.0

What's Changed

• updating references - readme and paper_figure by @ondrejkrejci in #294
• Update README.md by @ondrejkrejci in #296
• Update README.md by @yakutovicha in #297
• Fix some typos in examples. by @huangchieh in #298
• Implement PpafmParameters class based on pydantic.BaseModel by @yakutovicha in #275
• Bump actions/download-artifact from 2 to 4.1.7 in /.github/workflows by @dependabot in #301
• fix comment handling by @LauriKurki in #303
• Fix API docs by @NikoOinonen in #305
• Fix typos and formatting in example of PTCDA_Hartree by @huangchieh in #306
• Fix spline interpolation segfaults. by @NikoOinonen in #309
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #311
• End support for Python 3.7 by @yakutovicha in #299
• Fix issues that occured when running ppafm-generate-elff with tip's density by @yakutovicha in #316
• Fix pointers by @NikoOinonen in #322
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #323
• Add labels to GUI df curve plot. by @NikoOinonen in #319
• Adding the plotting of z-component of force by @ondrejkrejci in #326
• Add Python 3.13 to the CI test matrix. by @NikoOinonen in #330
• Update upload-artifact v3->v4 in CI workflows. by @NikoOinonen in #331
• Update download links by @NikoOinonen in #333
• Add density cutoff option to fix FDBM for all-electron densities. by @NikoOinonen in #313
• Fix publish CI workflow by @NikoOinonen in #335

New Contributors

• @huangchieh made their first contribution in #298
• @dependabot made their first contribution in #301

Full Changelog: v0.3.2...v0.4.0

v0.3.2

What's Changed

• API docs update by @NikoOinonen in #265
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #249
• Python API GPU tutorial by @NikoOinonen in #269
• KPFM examples by @mondracek in #270
• Generator update by @NikoOinonen in #273
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #274
• updated naming in README and addding the arxiv manuscript by @ondrejkrejci in #271
• Temporarily disable one of the CI tests. by @NikoOinonen in #280
• Make scanner work when scan_dim is passed as a non-tuple array by @NikoOinonen in #281
• LCPD for general ranges of bias, amplitudes, tip charge and cantilever stiffness by @mondracek in #278
• Compatibility with NumPy 2.0 by @NikoOinonen in #287
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #285
• Fix reading atom_frac from geometry.in by @mondracek in #290
• Fix automated builds for MacOS. by @NikoOinonen in #292

New Contributors

• @pre-commit-ci made their first contribution in #249

Full Changelog: v0.3.1...v0.3.2

v0.3.1

What's Changed

• Paper figure by @NikoOinonen in #248
• Correct sign of densities and potentials in KPFM by @mondracek in #251
• Add labels to color bars by @mondracek in #254
• Add the FFPB_KPFM example by @mondracek in #255
• Adding the FePc_Au-IETS example by @ondrejkrejci in #262

Full Changelog: v0.3.0...v0.3.1

v0.3.0

What's Changed

• Add black by @yakutovicha in #96
• Dockerfile: switch to extended-support image by @yakutovicha in #204
• Apply black to the ml package by @yakutovicha in #196
• Sign of atomic forces in the C++ version by @mondracek in #207
• Fixed incorrect loading of aims .in and poscar files by @NikoOinonen in #209
• Improve Fz2df conversion by @mondracek in #202
• Add Python 3.12 to CI tests by @NikoOinonen in #212
• Generate automatic lattice vectors in loadGeometry by @mondracek in #216
• Formatting by @NikoOinonen in #219
• Work on cli tools by @yakutovicha in #215
• formating by @ProkopHapala in #220
• Apply pre-commit for the whole repository by @yakutovicha in #222
• Fix OpenCL compilation not working during CI tests by @NikoOinonen in #227
• Removes the directory examples/_bak by @mondracek in #231
• Run PTCDA_single example with pytest by @yakutovicha in #228
• Remove the examples/_bak folder that has been accidentally brought bak by @yakutovicha in #234
• ci.yml: add codecov and update checkout action by @yakutovicha in #235
• Repair in plot_results.py for IETS (still not fully working) by @ondrejkrejci in #237
• Consider the non-zero origin of the grid cell by @mondracek in #229
• Add OpenMP acceleration by @ProkopHapala in #225
• Making KPFM work by @mondracek in #193
• Electric field scaling corrected for non-zero grid origin by @mondracek in #239
• Add badges to the readme by @yakutovicha in #242
• Corrected IETS by @ProkopHapala in #240

Full Changelog: v0.2.2...v0.3.0

v0.2.2

What's Changed

• Fixed API docs for AFMulator. by @NikoOinonen in #180
• Update the docker container. by @yakutovicha in #181
• Adding fit size script to Utilities by @ondrejkrejci in #182
• Update README by @yakutovicha in #183
• Overhaul of CLI arguments by @NikoOinonen in #185
• Temporarily disable flake8 pre-commit hook. by @NikoOinonen in #187
• Fixes #39 by @mondracek in #179
• Merge relaxed_scan_PVE.py to relaxed_scan.py. by @NikoOinonen in #188
• Implement FDBM in the GUI. by @NikoOinonen in #189
• Add ppafm-conv-rho and ppafm-generate-dftd3. Closes #186 by @mondracek in #192

Full Changelog: v0.2.1...v0.2.2

v0.2.1a2

What's Changed

• Update README.md by @NikoOinonen in #175
• CI wheels build by @NikoOinonen in #178

Full Changelog: v0.2.0...v0.2.1a2

v0.2.1

What's Changed

• Update README.md by @NikoOinonen in #175
• CI wheels build by @NikoOinonen in #178

Full Changelog: v0.2.0...v0.2.1

v0.2.0

What's Changed

• simplifying makefile & making it work on my macos by @ltalirz in #3
• fixed cppflags by @ltalirz in #4
• Mention license in the README. by @yakutovicha in #17
• Delete old_gui. Fixes #18 by @NikoOinonen in #28
• Deleted commented-out lines of code. Fixes #20. by @NikoOinonen in #29
• Code reorganization. Fixes #19, fixes #21, fixes #23. by @NikoOinonen in #30
• Deleted old OCL related functions no longer in use. by @NikoOinonen in #37
• Initial version of sphinx docs by @NikoOinonen in #36
• Fix for grid step size. by @NikoOinonen in #41
• Readthedocs by @NikoOinonen in #44
• Master kpfm by @aureliojgc in #45
• Simplified xyz IO functions by @NikoOinonen in #49
• apos -> poss by @alexriss in #54
• Provide pypackage.toml, rename root module to ppafm by @yakutovicha in #57
• Fix for missing submodules in package build. by @NikoOinonen in #59
• Updated doc page URL in README. by @NikoOinonen in #66
• Enable pre-commit checks by @yakutovicha in #62
• GUI fixes by @NikoOinonen in #67
• After62 by @ondrejkrejci in #73
• Add initial Docker setup. by @yakutovicha in #56
• Prokop damp func by @ProkopHapala in #87
• Update .gitignore. by @yakutovicha in #98
• C++ code compilation for pip wheel by @NikoOinonen in #92
• Fixed deprecated use of .clear() on Axes.ArtistList in GUIWidgets.py by @NikoOinonen in #100
• Fix for deprecated use of numpy data types. by @NikoOinonen in #101
• Install top-level scripts with pip. by @yakutovicha in #102
• Prepare release 0.2.0a1 by @yakutovicha in #104
• Fixed run.bat for the graphene example. by @NikoOinonen in #111
• Add pytest and github action to execute it by @yakutovicha in #117
• Removed "For developers" sections from README by @NikoOinonen in #122
• Clean dev by @ProkopHapala in #121
• Fix CI tests by @NikoOinonen in #125
• IO related code reorganization by @NikoOinonen in #103
• Fix for sign issues in electrostatics and Pauli calculations. by @NikoOinonen in #124
• Completes renaming "basUtils" to "io" by @mondracek in #127
• Rename basUtils to io also in sphinx docs. by @NikoOinonen in #132
• Remove remaining sys.path manipulation. by @NikoOinonen in #131
• Full-density based model in OpenCL by @NikoOinonen in #130
• Parameter saving/loading from params.ini for AFMulator and the GUI by @NikoOinonen in #139
• Removed locale change in ReadNumsUpTo that was causing trouble. by @NikoOinonen in #141
• Added clarity for changing values of GUI widgets. by @NikoOinonen in #140
• Implemented normalization to power raising method for DataGrid. by @NikoOinonen in #143
• Fix coordinate offset in OpenCL force field interpolation. by @NikoOinonen in #145
• Implement tip density resampling. by @NikoOinonen in #147
• Fix to OpenCL compilation paths. by @NikoOinonen in #151
• Chore: move dev/fitPPM to ppafm/cli/fitting by @yakutovicha in #152
• Fix sign of electrostatic force in density overlap. by @NikoOinonen in #159
• set atomic number of Cl to 17 by @alexriss in #160
• Fixing issue with saving numpy format by @ondrejkrejci in #154
• Added g++ and make to readthedocs build requirements. by @NikoOinonen in #162
• Add Grimme-D3 calculation by @NikoOinonen in #163
• Set maximum for initial scan size in GUI. by @NikoOinonen in #164
• Implemented DFT-D3 in the CPU code. by @NikoOinonen in #166
• Set fixed locale during array read. by @NikoOinonen in #168
• Automate release with bumpver by @yakutovicha in #171
• Release automatically on PyPi by @yakutovicha in #170
• Temporary disable wheel build. by @yakutovicha in #173
• Improve the README.md file by @yakutovicha in #172
• Replaced origin='image' with origin='lower' in PPPlot.py by @LauriKurki in #174

New Contributors

• @ltalirz made their first contribution in #3
• @yakutovicha made their first contribution in #17
• @NikoOinonen made their first contribution in #28
• @aureliojgc made their first contribution in #45
• @alexriss made their first contribution in #54
• @ondrejkrejci made their first contribution in #73
• @ProkopHapala made their first contribution in #87
• @mondracek made their first contribution in #127
• @LauriKurki made their first contribution in #174

Full Changelog: v0.1...v0.2.0

v0.2.0a3

What's Changed

• Temporary disable wheel build. by @yakutovicha in #173
• Improve the README.md file by @yakutovicha in #172

Full Changelog: v0.2.0a2...v0.2.0a3

v0.2.0a2

What's Changed

• Fixed run.bat for the graphene example. by @NikoOinonen in #111
• Add pytest and github action to execute it by @yakutovicha in #117
• Removed "For developers" sections from README by @NikoOinonen in #122
• Clean dev by @ProkopHapala in #121
• Fix CI tests by @NikoOinonen in #125
• IO related code reorganization by @NikoOinonen in #103
• Fix for sign issues in electrostatics and Pauli calculations. by @NikoOinonen in #124
• Completes renaming "basUtils" to "io" by @mondracek in #127
• Rename basUtils to io also in sphinx docs. by @NikoOinonen in #132
• Remove remaining sys.path manipulation. by @NikoOinonen in #131
• Full-density based model in OpenCL by @NikoOinonen in #130
• Parameter saving/loading from params.ini for AFMulator and the GUI by @NikoOinonen in #139
• Removed locale change in ReadNumsUpTo that was causing trouble. by @NikoOinonen in #141
• Added clarity for changing values of GUI widgets. by @NikoOinonen in #140
• Implemented normalization to power raising method for DataGrid. by @NikoOinonen in #143
• Fix coordinate offset in OpenCL force field interpolation. by @NikoOinonen in #145
• Implement tip density resampling. by @NikoOinonen in #147
• Fix to OpenCL compilation paths. by @NikoOinonen in #151
• Chore: move dev/fitPPM to ppafm/cli/fitting by @yakutovicha in #152
• Fix sign of electrostatic force in density overlap. by @NikoOinonen in #159
• set atomic number of Cl to 17 by @alexriss in #160
• Fixing issue with saving numpy format by @ondrejkrejci in #154
• Added g++ and make to readthedocs build requirements. by @NikoOinonen in #162
• Add Grimme-D3 calculation by @NikoOinonen in #163
• Set maximum for initial scan size in GUI. by @NikoOinonen in #164
• Implemented DFT-D3 in the CPU code. by @NikoOinonen in #166
• Set fixed locale during array read. by @NikoOinonen in #168
• Automate release with bumpver by @yakutovicha in #171
• Release automatically on PyPi by @yakutovicha in #170

New Contributors

• @mondracek made their first contribution in #127

Full Changelog: v0.2.0a1...v0.2.0a2