Release 0.7.3

Release Fortnet in version 0.7.3

Changelog:

• removes artificial restriction that prevents to calculate systems with a subset of BPNN elements

Release 0.7.2

Release Fortnet in version 0.7.2

Changelog:

• superfluous dependencies of project removed

Release 0.7.1

Release Fortnet in version 0.7.1

Changelog:

• support for building as shared library
• restructuring of build infrastructure for conda-forge packaging

Release 0.7

Release Fortnet in version 0.7

Changelog:

• support for the i-PI socket communication protocol as external driver
• matmul intrinsic replaced by BLAS calls, where performance critical

Release 0.6

Release Fortnet in version 0.6

Changelog:

• support for simultaneous training on system-wide and atomic targets
• several bugfixes

Release 0.5

Release Fortnet in version 0.5

Changelog:

• Fortformat moved to dedicated repository
• optional atom-resolved weighting of training gradients
• documentation for the ASE file-IO calculator
• analytical network output derivatives w.r.t. atomic coordinates (e.g. force analysis)
• several bugfixes

Release 0.4.1

Release Fortnet in version 0.4.1

Changelog:

• properly increase version number from 0.3 to 0.4

Release 0.4

Release Fortnet in version 0.4

Changelog:

• lasso, ridge and elastic net regularization
• atomic force analysis based on finite differences
• additional activation functions

Release 0.3

Release Fortnet in version 0.3

Changelog:

• HDF5 based input and output
• condense program state into single file
• species-resolved ACSF scheme
• manual ACSF specification (+ G4 function support)
• optional random shuffling of gradient calculations
• remove support for target standardization
• several bugfixes

Release 0.2

Release Fortnet in version 0.2

Changelog:

• contiguous dataset file format
• external atomic input features
• FORD code documentation
• individual datapoint weighting
• MPI parallelized network evaluation
• loss function aware backpropagation
• several bugfixes