Symfunc paramgen#15

Open

flobuch wants to merge 61 commits intoCompPhysVienna:masterfrom

flobuch:symfunc_paramgen

Commits on Apr 9, 2019

WIP: begin implementing symmetry function writer
Florian Buchner
committed

Commits on Apr 11, 2019

Create classes for symmetry function descriptors.
Florian Buchner
committed

Commits on Apr 12, 2019

Start work on class SymFuncParamGenerator.
Florian Buchner
committed

Commits on Apr 15, 2019

Begin radial parameter generation.
Florian Buchner
committed

Commits on Apr 17, 2019

Continue work on radial parameter generation.
Florian Buchner
committed

Commits on Apr 18, 2019

Began reworking storage of symfunc params.
Florian Buchner
committed
Implemented method for writing generation settings
Florian Buchner
committed
Add check for correct input when setting sf type.
Florian Buchner
committed

Commits on Apr 19, 2019

Make check for correct symfunc type display permitted values in error
Florian Buchner
committed

Commits on Apr 21, 2019

Begin implementation of writing the sf parameters.
Florian Buchner
committed
Merge branch 'master' into symfunc_paramgen
Florian Buchner
committed
Implement loops over sf parameters during writing.
Florian Buchner
committed

Commits on Apr 22, 2019

Replace some regular strings with f strings.
Florian Buchner
committed

Commits on Apr 23, 2019

Implement sf type and zeta setters via decorators.
Florian Buchner
committed

Commits on Apr 24, 2019

Begin systematic in-code documentation.
Florian Buchner
committed
Extend in-code documentation.
Florian Buchner
committed
Make elements and element combinations into properties.
Florian Buchner
committed
Remove file SymFuncDescriptors.py.
Florian Buchner
committed
Remove file write_symfunc.py
Florian Buchner
committed

Commits on Apr 25, 2019

Add argument r_upper to radial param generation method.
Florian Buchner
committed

Commits on Apr 26, 2019

Rework and extend in-code documentation.
Florian Buchner
committed
Make lambdas into class variable.
Florian Buchner
committed

Commits on Apr 27, 2019

Rename some variables; modify in-code documentation.
Florian Buchner
committed

Commits on Apr 29, 2019

Allow r_lower=0 for 'gastegger2018', method 'shift'.
Florian Buchner
committed
Clean up output of method write_generation_info().
Florian Buchner
committed

Commits on May 1, 2019

Add write-to-file option to write_parameter_info().
Florian Buchner
committed
Add write-to-file option to write_parameter_strings().
Florian Buchner
committed
Reorganize folder structure.
Florian Buchner
committed

Commits on May 2, 2019

Add first basic tests.
Florian Buchner
committed
Set r_cutoff independently of radial parameter generation.
Florian Buchner
committed

Commits on May 3, 2019

Add method for setting custom r_shift and eta values.
Florian Buchner
committed
Check for nb_param_pairs >= 2 in generate_radial_params.
Florian Buchner
committed

Commits on May 5, 2019

Do some renaming; extend tests.
Florian Buchner
committed
Make cutoff radius into constructor argument.
Florian Buchner
committed
Rework checks on presence and validity of settings.
Florian Buchner
committed

Commits on May 6, 2019

Add optional arg to class-state-checking methods.
Florian Buchner
committed
Rename set_radial_params_manually, and check inputs.
Florian Buchner
committed

Commits on May 7, 2019

Extend tests.
Florian Buchner
committed
Rework warnings for unused r_lower and r_upper;
Florian Buchner
committed
Cleaner, dedicated test for parameter string writing.
Florian Buchner
committed

Commits on May 8, 2019

Add dedicated test for settings write method.
Florian Buchner
committed
Reword some error messages; extend documentation.
Florian Buchner
committed
Rename file test_outputs.py to test_misc.py.
Florian Buchner
committed

Commits on May 9, 2019

First quick build of sphinx documentation.
Florian Buchner
committed

Commits on May 11, 2019

Rewrite in-line ifs -> tests report correct coverage.
Florian Buchner
committed
Rewrite various tests using pytest fixtures.
Florian Buchner
committed

Commits on May 12, 2019

Rename main module file to meet PEP-8 conventions.
Florian Buchner
committed

Commits on Jul 3, 2019

Begin work on example.
Florian Buchner
committed
Continue working on example.
Florian Buchner
committed

Commits on Jul 5, 2019

Rework documentation.
Florian Buchner
committed
Some inter-documentation linking, some rewording.
Florian Buchner
committed

Commits on Jul 8, 2019

Add brief verbal description at beginning of doc.
Florian Buchner
committed
Add README.md for docs.
Florian Buchner
committed
Make small addition to example and fix typo.
Florian Buchner
committed

Commits on Jul 9, 2019

Delete unused 'stdout-comparison-file.txt' in docs.
Florian Buchner
committed
Mention name of target parameter file 'input.nn'.
Florian Buchner
committed

Commits on Jul 22, 2019

Bugfix in write_settings_overview.
Florian Buchner
committed

Commits on Oct 4, 2019

PEP8 formatting for sfparamgen.py
singraber
committed

Commits on Dec 22, 2019

Very minor refactor of tests for write methods.
Florian Buchner
committed
Change write method args from paths to file objects.
Florian Buchner
committed

Commits on Dec 23, 2019

Adapt example to reflect changed write methods.
Florian Buchner
committed