Commits · master · Johannes Wasmer / aiida-kkr-ml · GitLab

17 Oct, 2021 1 commit
- Add license · f3e42573
  Johannes Wasmer authored Oct 17, 2021
  
  f3e42573
16 Oct, 2021 9 commits
- moved plots to data/ (/Data/ias-1/wasmer/src/wasmer/aiida_kkr_ML_potential/data/aiida-kkr-ml/) · d4db660c
  Johannes Wasmer authored Oct 17, 2021
  
  d4db660c
- da plot_potential added logy=False option · 18ccd6ac
  Johannes Wasmer authored Oct 17, 2021
  
  18ccd6ac
- da discover larger axis labels for bokeh app · ffc46939
  Johannes Wasmer authored Oct 17, 2021
  
  ffc46939
- sf redid plots for SOAP toy-structures, added plots for CM · 08dbb727
  Johannes Wasmer authored Oct 17, 2021
  
  08dbb727
- da nb plot_potential final plots for master-thesis · a720247b
  Johannes Wasmer authored Oct 17, 2021
  
  a720247b
- da nb added plots of clusters by cluster size group · 6258c4d9
  Johannes Wasmer authored Oct 17, 2021
  
  6258c4d9
- da nb plot_kkr_plots (but did it in 04-data-exploration nb) · 4434c22f
  Johannes Wasmer authored Oct 17, 2021
  
  4434c22f
- moved personal notes to master-thesis repo · 4a2329d9
  Johannes Wasmer authored Oct 17, 2021
  
  4a2329d9
- moved plots to data/ (/Data/ias-1/wasmer/src/wasmer/aiida_kkr_ML_potential/data/aiida-kkr-ml/) · d6de550b
  Johannes Wasmer authored Oct 17, 2021
  
  d6de550b
12 Oct, 2021 5 commits
- da nb adjust to update of KkrSingleImpurityRecipe · e209e2ff
  Johannes Wasmer authored Oct 12, 2021
  
  e209e2ff
- da plot_potential updated to lib refactor (weeks ago) · 09e00182
  Johannes Wasmer authored Oct 12, 2021
  
  09e00182
- da KkrSingleImpurityRecipe corrections sugg. by ruess · 7298b991
  Johannes Wasmer authored Oct 12, 2021
  
  7298b991
- dg TODO for ImpLoop · 91517b4f
  Johannes Wasmer authored Oct 12, 2021
  
  91517b4f
- dg all_workchains_for: better alternative to EmbeddingInspector · e5724c15
  Johannes Wasmer authored Oct 12, 2021
  
  e5724c15
09 Oct, 2021 3 commits
- da nb added data_exploration (created plots external in... · 65ebce4b
  Johannes Wasmer authored Oct 09, 2021
```
da nb added data_exploration (created plots external in Data/ias-1/wasmer/src/wasmer/aiida_kkr_ML_potential/data/)
```
  65ebce4b
- da discover splot: added support for final csv data readouts · fe8cfa63
  Johannes Wasmer authored Oct 09, 2021
  
  fe8cfa63
- da discover KkrImpurityRecipe: added dtypes (not integrated) · 0a41411d
  Johannes Wasmer authored Oct 09, 2021
  
  0a41411d
08 Oct, 2021 4 commits
- da nb discover tabulation updates · 33dad476
  Johannes Wasmer authored Oct 08, 2021
  
  33dad476
- gitignore csv files not in data/ · 073a2d2f
  Johannes Wasmer authored Oct 08, 2021
  
  073a2d2f
- da discover minor adjustments, demo.csv · a0ba8197
  Johannes Wasmer authored Oct 08, 2021
  
  a0ba8197
- da discover splot KkrImpurityRecipe is complete · 0de6ee48
  Johannes Wasmer authored Oct 08, 2021
  
  0de6ee48
07 Oct, 2021 17 commits
- da discover splot configured light theme · 0b667dc4
  Johannes Wasmer authored Oct 08, 2021
  
  0b667dc4
- da discover splot dark & light version · 22f0c497
  Johannes Wasmer authored Oct 08, 2021
  
  22f0c497
- da discover splot: tooltip shows also color,size · c17eb505
  Johannes Wasmer authored Oct 08, 2021
  
  c17eb505
- da discover scatterplot: notebook side experiments (to cleanup) · af8ba99b
  Johannes Wasmer authored Oct 07, 2021
  
  af8ba99b
- da discover scatterplot: works including hover tooltips with demo.csv · 22eddb41
  Johannes Wasmer authored Oct 07, 2021
  
  22eddb41
- sf nb mv database example to other nb (see a prev commit) · 421a3d6b
  Johannes Wasmer authored Oct 07, 2021
  
  421a3d6b
- da scatterplot starting from bokeh crossfilter template · fcc0c01e
  Johannes Wasmer authored Oct 07, 2021
  
  fcc0c01e
- sf nb Demonstration of FilesystemDatabase interface (HTML) · 91475e5f
  Johannes Wasmer authored Oct 07, 2021
  
  91475e5f
- sf nb Demonstration of FilesystemDatabase interface · 54652e9e
  Johannes Wasmer authored Oct 07, 2021
  
  54652e9e
- da nb KkrSingleImpurityRecipe work ct'd · 13489fe2
  Johannes Wasmer authored Oct 07, 2021
  
  13489fe2
- sf FilesystemDatabase StructureSet creation half-ported notebook->lib · 4c37d0ff
  Johannes Wasmer authored Oct 07, 2021
```
Still todo: implement FSDatabase finalize/rollback methods; port structure set feature set model set creation from SOAP/ notebooks to Database / Dataset classes
```
  4c37d0ff
- da KkrSingleImpurityRecipe work ct'd · 50572355
  Johannes Wasmer authored Oct 07, 2021
  
  50572355
- nb dg Step5 updated results & outputs · 13f0f655
  Johannes Wasmer authored Oct 07, 2021
  
  13f0f655
- nb dg Step5 updated results & outputs · 546c088c
  Johannes Wasmer authored Oct 07, 2021
  
  546c088c
- nb da using tabulator KkrSingleImpurityRecipe · 9d8119c9
  Johannes Wasmer authored Oct 07, 2021
  
  9d8119c9
- nb minor changes in Imports notebooks · ebbf9ee2
  Johannes Wasmer authored Oct 07, 2021
  
  ebbf9ee2
- da KkrSingleImpurityTransformer works now · 3cf32c8e
  Johannes Wasmer authored Oct 07, 2021
  
  3cf32c8e
06 Oct, 2021 1 commit
- adjusted to changes in jutools Tabulator · 3dbcd2d0
  Johannes Wasmer authored Oct 06, 2021
  
  3dbcd2d0