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Prepare codebase for the v0.5 release
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@vanderhe
vanderhe committed Jan 8, 2022
1 parent dedca59 commit 3790ee4
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2 changes: 1 addition & 1 deletion LICENSE
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Fortnet: A Behler-Parrinello-Neural-Network Implementation
Copyright (C) 2020 - 2021 T. W. van der Heide
Copyright (C) 2020 - 2022 T. W. van der Heide

This program is free software: you can redistribute it and/or modify it under
the terms of the GNU Lesser General Public License as published by the Free
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8 changes: 4 additions & 4 deletions doc/recipes/docs/conf.py
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author = 'T. W. van der Heide'

# The full version, including alpha/beta/rc tags
release = '0.4'
release = '0.5'


# -- General configuration ---------------------------------------------------
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# General information about the project.
project = 'Fortnet Recipes'
copyright = '2021, T. W. van der Heide'
copyright = '2022, T. W. van der Heide'
author = 'T. W. van der Heide'

# The version info for the project you're documenting, acts as replacement for
# |version| and |release|, also used in various other places throughout the
# built documents.
#
# The short X.Y version.
version = '0.4'
version = '0.5'
# The full version, including alpha/beta/rc tags.
release = '0.4'
release = '0.5'

# The language for content autogenerated by Sphinx. Refer to documentation
# for a list of supported languages.
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2 changes: 1 addition & 1 deletion prog/fortnet/lib_analysis/forces.F90
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!--------------------------------------------------------------------------------------------------!
! FORTNET: A Behler-Parrinello-Neural-Network Implementation !
! Copyright (C) 2020 - 2021 T. W. van der Heide !
! Copyright (C) 2020 - 2022 T. W. van der Heide !
! !
! See the LICENSE file for terms of usage and distribution. !
!--------------------------------------------------------------------------------------------------!
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2 changes: 1 addition & 1 deletion prog/fortnet/lib_common/loss.F90
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!--------------------------------------------------------------------------------------------------!
! FORTNET: A Behler-Parrinello-Neural-Network Implementation !
! Copyright (C) 2020 - 2021 T. W. van der Heide !
! Copyright (C) 2020 - 2022 T. W. van der Heide !
! !
! See the LICENSE file for terms of usage and distribution. !
!--------------------------------------------------------------------------------------------------!
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2 changes: 1 addition & 1 deletion prog/fortnet/lib_common/nestedtypes.F90
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!--------------------------------------------------------------------------------------------------!
! FORTNET: A Behler-Parrinello-Neural-Network Implementation !
! Copyright (C) 2020 - 2021 T. W. van der Heide !
! Copyright (C) 2020 - 2022 T. W. van der Heide !
! !
! See the LICENSE file for terms of usage and distribution. !
!--------------------------------------------------------------------------------------------------!
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2 changes: 1 addition & 1 deletion prog/fortnet/lib_common/parallel.F90
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!--------------------------------------------------------------------------------------------------!
! FORTNET: A Behler-Parrinello-Neural-Network Implementation !
! Copyright (C) 2020 - 2021 T. W. van der Heide !
! Copyright (C) 2020 - 2022 T. W. van der Heide !
! !
! See the LICENSE file for terms of usage and distribution. !
!--------------------------------------------------------------------------------------------------!
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2 changes: 1 addition & 1 deletion prog/fortnet/lib_common/random.F90
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!--------------------------------------------------------------------------------------------------!
! FORTNET: A Behler-Parrinello-Neural-Network Implementation !
! Copyright (C) 2020 - 2021 T. W. van der Heide !
! Copyright (C) 2020 - 2022 T. W. van der Heide !
! !
! See the LICENSE file for terms of usage and distribution. !
!--------------------------------------------------------------------------------------------------!
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2 changes: 1 addition & 1 deletion prog/fortnet/lib_common/workarounds.F90
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!--------------------------------------------------------------------------------------------------!
! FORTNET: A Behler-Parrinello-Neural-Network Implementation !
! Copyright (C) 2020 - 2021 T. W. van der Heide !
! Copyright (C) 2020 - 2022 T. W. van der Heide !
! !
! See the LICENSE file for terms of usage and distribution. !
!--------------------------------------------------------------------------------------------------!
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2 changes: 1 addition & 1 deletion prog/fortnet/lib_descriptors/acsf.F90
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!--------------------------------------------------------------------------------------------------!
! FORTNET: A Behler-Parrinello-Neural-Network Implementation !
! Copyright (C) 2020 - 2021 T. W. van der Heide !
! Copyright (C) 2020 - 2022 T. W. van der Heide !
! !
! See the LICENSE file for terms of usage and distribution. !
!--------------------------------------------------------------------------------------------------!
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2 changes: 1 addition & 1 deletion prog/fortnet/lib_dftbp/mpifx.F90
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!--------------------------------------------------------------------------------------------------!
! FORTNET: A Behler-Parrinello-Neural-Network Implementation !
! Copyright (C) 2020 - 2021 T. W. van der Heide !
! Copyright (C) 2020 - 2022 T. W. van der Heide !
! !
! See the LICENSE file for terms of usage and distribution. !
!--------------------------------------------------------------------------------------------------!
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2 changes: 1 addition & 1 deletion prog/fortnet/lib_extlibs/dftbp.F90
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!--------------------------------------------------------------------------------------------------!
! FORTNET: A Behler-Parrinello-Neural-Network Implementation !
! Copyright (C) 2020 - 2021 T. W. van der Heide !
! Copyright (C) 2020 - 2022 T. W. van der Heide !
! !
! See the LICENSE file for terms of usage and distribution. !
!--------------------------------------------------------------------------------------------------!
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2 changes: 1 addition & 1 deletion prog/fortnet/lib_extlibs/mpifx.F90
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!--------------------------------------------------------------------------------------------------!
! FORTNET: A Behler-Parrinello-Neural-Network Implementation !
! Copyright (C) 2020 - 2021 T. W. van der Heide !
! Copyright (C) 2020 - 2022 T. W. van der Heide !
! !
! See the LICENSE file for terms of usage and distribution. !
!--------------------------------------------------------------------------------------------------!
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6 changes: 3 additions & 3 deletions prog/fortnet/lib_fortnet/initprogram.F90
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!--------------------------------------------------------------------------------------------------!
! FORTNET: A Behler-Parrinello-Neural-Network Implementation !
! Copyright (C) 2020 - 2021 T. W. van der Heide !
! Copyright (C) 2020 - 2022 T. W. van der Heide !
! !
! See the LICENSE file for terms of usage and distribution. !
!--------------------------------------------------------------------------------------------------!
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!> program version
character(len=*), parameter :: version = '0.4'
character(len=*), parameter :: version = '0.5'

!> copyright year
integer, parameter :: copyrightYear = 2021
integer, parameter :: copyrightYear = 2022

!> root node name of the input tree
character(len=*), parameter :: rootTag = 'fortnet'
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2 changes: 1 addition & 1 deletion prog/fortnet/lib_hdf5fx/hdf5fx.F90
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!--------------------------------------------------------------------------------------------------!
! FORTNET: A Behler-Parrinello-Neural-Network Implementation !
! Copyright (C) 2020 - 2021 T. W. van der Heide !
! Copyright (C) 2020 - 2022 T. W. van der Heide !
! !
! See the LICENSE file for terms of usage and distribution. !
!--------------------------------------------------------------------------------------------------!
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2 changes: 1 addition & 1 deletion prog/fortnet/lib_io/fnetdata.F90
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!--------------------------------------------------------------------------------------------------!
! FORTNET: A Behler-Parrinello-Neural-Network Implementation !
! Copyright (C) 2020 - 2021 T. W. van der Heide !
! Copyright (C) 2020 - 2022 T. W. van der Heide !
! !
! See the LICENSE file for terms of usage and distribution. !
!--------------------------------------------------------------------------------------------------!
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2 changes: 1 addition & 1 deletion prog/fortnet/lib_io/fnetout.F90
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!--------------------------------------------------------------------------------------------------!
! FORTNET: A Behler-Parrinello-Neural-Network Implementation !
! Copyright (C) 2020 - 2021 T. W. van der Heide !
! Copyright (C) 2020 - 2022 T. W. van der Heide !
! !
! See the LICENSE file for terms of usage and distribution. !
!--------------------------------------------------------------------------------------------------!
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2 changes: 1 addition & 1 deletion prog/fortnet/lib_io/iterout.F90
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!--------------------------------------------------------------------------------------------------!
! FORTNET: A Behler-Parrinello-Neural-Network Implementation !
! Copyright (C) 2020 - 2021 T. W. van der Heide !
! Copyright (C) 2020 - 2022 T. W. van der Heide !
! !
! See the LICENSE file for terms of usage and distribution. !
!--------------------------------------------------------------------------------------------------!
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2 changes: 1 addition & 1 deletion prog/fortnet/lib_io/netstat.F90
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!--------------------------------------------------------------------------------------------------!
! FORTNET: A Behler-Parrinello-Neural-Network Implementation !
! Copyright (C) 2020 - 2021 T. W. van der Heide !
! Copyright (C) 2020 - 2022 T. W. van der Heide !
! !
! See the LICENSE file for terms of usage and distribution. !
!--------------------------------------------------------------------------------------------------!
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2 changes: 1 addition & 1 deletion prog/fortnet/lib_nn/bpnn.F90
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!--------------------------------------------------------------------------------------------------!
! FORTNET: A Behler-Parrinello-Neural-Network Implementation !
! Copyright (C) 2020 - 2021 T. W. van der Heide !
! Copyright (C) 2020 - 2022 T. W. van der Heide !
! !
! See the LICENSE file for terms of usage and distribution. !
!--------------------------------------------------------------------------------------------------!
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2 changes: 1 addition & 1 deletion prog/fortnet/lib_nn/layer.F90
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!--------------------------------------------------------------------------------------------------!
! FORTNET: A Behler-Parrinello-Neural-Network Implementation !
! Copyright (C) 2020 - 2021 T. W. van der Heide !
! Copyright (C) 2020 - 2022 T. W. van der Heide !
! !
! See the LICENSE file for terms of usage and distribution. !
!--------------------------------------------------------------------------------------------------!
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2 changes: 1 addition & 1 deletion prog/fortnet/lib_nn/network.F90
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!--------------------------------------------------------------------------------------------------!
! FORTNET: A Behler-Parrinello-Neural-Network Implementation !
! Copyright (C) 2020 - 2021 T. W. van der Heide !
! Copyright (C) 2020 - 2022 T. W. van der Heide !
! !
! See the LICENSE file for terms of usage and distribution. !
!--------------------------------------------------------------------------------------------------!
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2 changes: 1 addition & 1 deletion prog/fortnet/lib_nn/transfer.F90
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!--------------------------------------------------------------------------------------------------!
! FORTNET: A Behler-Parrinello-Neural-Network Implementation !
! Copyright (C) 2020 - 2021 T. W. van der Heide !
! Copyright (C) 2020 - 2022 T. W. van der Heide !
! !
! See the LICENSE file for terms of usage and distribution. !
!--------------------------------------------------------------------------------------------------!
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2 changes: 1 addition & 1 deletion prog/fortnet/lib_optimizers/optimizers.F90
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!--------------------------------------------------------------------------------------------------!
! FORTNET: A Behler-Parrinello-Neural-Network Implementation !
! Copyright (C) 2020 - 2021 T. W. van der Heide !
! Copyright (C) 2020 - 2022 T. W. van der Heide !
! !
! See the LICENSE file for terms of usage and distribution. !
!--------------------------------------------------------------------------------------------------!
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2 changes: 1 addition & 1 deletion prog/fortnet/lib_types/features.F90
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!--------------------------------------------------------------------------------------------------!
! FORTNET: A Behler-Parrinello-Neural-Network Implementation !
! Copyright (C) 2020 - 2021 T. W. van der Heide !
! Copyright (C) 2020 - 2022 T. W. van der Heide !
! !
! See the LICENSE file for terms of usage and distribution. !
!--------------------------------------------------------------------------------------------------!
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2 changes: 1 addition & 1 deletion prog/fortnet/lib_utils/intmanip.F90
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!--------------------------------------------------------------------------------------------------!
! FORTNET: A Behler-Parrinello-Neural-Network Implementation !
! Copyright (C) 2020 - 2021 T. W. van der Heide !
! Copyright (C) 2020 - 2022 T. W. van der Heide !
! !
! See the LICENSE file for terms of usage and distribution. !
!--------------------------------------------------------------------------------------------------!
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2 changes: 1 addition & 1 deletion prog/fortnet/prg_fnet/fortnet.F90
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!--------------------------------------------------------------------------------------------------!
! FORTNET: A Behler-Parrinello-Neural-Network Implementation !
! Copyright (C) 2020 - 2021 T. W. van der Heide !
! Copyright (C) 2020 - 2022 T. W. van der Heide !
! !
! See the LICENSE file for terms of usage and distribution. !
!--------------------------------------------------------------------------------------------------!
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2 changes: 1 addition & 1 deletion test/prog/fortnet/bin/testwithworkdir
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#!/usr/bin/env python3
#------------------------------------------------------------------------------#
# FORTNET: A Behler-Parrinello-Neural-Network Implementation #
# Copyright (C) 2020 - 2021 T. W. van der Heide #
# Copyright (C) 2020 - 2022 T. W. van der Heide #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#
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2 changes: 1 addition & 1 deletion test/prog/fortnet/bin/testwithworkdir.py
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#------------------------------------------------------------------------------#
# FORTNET: A Behler-Parrinello-Neural-Network Implementation #
# Copyright (C) 2020 - 2021 T. W. van der Heide #
# Copyright (C) 2020 - 2022 T. W. van der Heide #
# #
# See the LICENSE file for terms of usage and distribution. #
#------------------------------------------------------------------------------#
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