vanderhe/fortnet issues and pull requests

#84 - Release 0.7.3

Pull Request - State: closed - Opened by vanderhe over 1 year ago

#83 - Allow to calculate systems with subset of BPNN elements

Pull Request - State: closed - Opened by vanderhe over 1 year ago
Labels: enhancement

#82 - Resolve confusion about energy units in Fnetdata

Issue - State: open - Opened by vanderhe over 1 year ago
Labels: documentation, enhancement

#81 - Update citation

Pull Request - State: closed - Opened by vanderhe over 1 year ago

#80 - Update copyright year

Pull Request - State: closed - Opened by vanderhe over 1 year ago

#79 - Fix CI workflow badge URL

Pull Request - State: closed - Opened by vanderhe over 1 year ago
Labels: documentation, enhancement

#78 - Add Conda installation instructions to README

Pull Request - State: closed - Opened by vanderhe almost 2 years ago
Labels: documentation, enhancement

#77 - Update GitHub workflows

Pull Request - State: closed - Opened by vanderhe almost 2 years ago

#76 - Deprecation warnings in CI workflows

Issue - State: closed - Opened by vanderhe almost 2 years ago
Labels: enhancement, work in progress

#75 - Add citation section to README

Pull Request - State: closed - Opened by vanderhe almost 2 years ago
Labels: documentation

#74 - Add citation information to README

Issue - State: closed - Opened by vanderhe almost 2 years ago
Labels: documentation

#73 - Add conda-forge installation instructions to README

Issue - State: closed - Opened by vanderhe almost 2 years ago
Labels: documentation

#72 - Add CITATION file

Pull Request - State: closed - Opened by vanderhe almost 2 years ago
Labels: documentation, enhancement

#71 - Remove unnecessary dependencies of project

Pull Request - State: closed - Opened by vanderhe almost 2 years ago
Labels: enhancement

#70 - Prepare infrastructure for conda-forge packaging

Pull Request - State: closed - Opened by vanderhe about 2 years ago
Labels: enhancement

#69 - Change recipe theming and add copy-button extension

Pull Request - State: closed - Opened by vanderhe about 2 years ago
Labels: documentation, enhancement

#68 - Update Fnetout recipe to latest fortnet-python release

Pull Request - State: closed - Opened by vanderhe about 2 years ago
Labels: documentation, enhancement, bugfix

#67 - Add copy button to code boxes in recipes

Issue - State: closed - Opened by vanderhe about 2 years ago
Labels: documentation

#66 - Consider changing to a more modern theme in recipes

Issue - State: closed - Opened by vanderhe about 2 years ago
Labels: documentation

#65 - Fnetout recipe outdated and needs to be adapted to current fortnet-python

Issue - State: closed - Opened by vanderhe about 2 years ago
Labels: bug, documentation

#64 - Implement support for the i-PI client protocol as external driver

Pull Request - State: closed - Opened by vanderhe over 2 years ago

#63 - Restrict FORD docmarkers to actual function signature

Pull Request - State: closed - Opened by vanderhe over 2 years ago
Labels: documentation, enhancement

#62 - Replace matmul intrinsic by BLAS/LAPACK routines

Issue - State: closed - Opened by vanderhe over 2 years ago
Labels: enhancement

#61 - Link against LAPACK/BLAS for fast matrix contraction

Pull Request - State: closed - Opened by vanderhe over 2 years ago
Labels: enhancement

#60 - Support for mixture of global and atomic properties

Pull Request - State: closed - Opened by vanderhe over 2 years ago

#59 - Analytical network output derivatives w.r.t. atomic coordinates

Pull Request - State: closed - Opened by vanderhe over 2 years ago - 1 comment
Labels: enhancement, priority

#58 - Analytical network output derivatives w.r.t. atomic coordinates

Pull Request - State: closed - Opened by vanderhe over 2 years ago
Labels: documentation, enhancement, priority

#57 - fixed issue with analytical calculations with g4 functions

Pull Request - State: closed - Opened by vbacic1 over 2 years ago

#56 - Analytical forces bugfix

Pull Request - State: closed - Opened by vbacic1 over 2 years ago

#55 - Extend atomID pre-factor tests to cover all G-functions

Pull Request - State: closed - Opened by vanderhe almost 3 years ago
Labels: enhancement, regression tests

#54 - Implementation of analytical network output derivatives w.r.t. atomic coordinates

Issue - State: closed - Opened by vanderhe almost 3 years ago
Labels: enhancement, priority

#53 - Atomic prefactor selection of some G-functions untested

Issue - State: closed - Opened by vanderhe almost 3 years ago
Labels: enhancement, regression tests

#52 - Analytical forces

Pull Request - State: closed - Opened by vbacic1 almost 3 years ago

#51 - Remove trailing whitespaces in main codebase

Pull Request - State: closed - Opened by vanderhe almost 3 years ago
Labels: enhancement

#50 - Increase the HDF5 version for Intel regression testing

Pull Request - State: closed - Opened by vanderhe almost 3 years ago
Labels: enhancement

#49 - Prevent double-counting of neighbors in rare cases

Pull Request - State: closed - Opened by vanderhe almost 3 years ago
Labels: enhancement

#48 - Double-counting of neighbors after switching between periodic images

Issue - State: closed - Opened by vanderhe almost 3 years ago
Labels: bug

#47 - Fix inconsistency of G4 function with documented definition

Pull Request - State: closed - Opened by vanderhe almost 3 years ago
Labels: bug, enhancement

#46 - Inconsistency of G4 definition with original ACSF paper

Issue - State: closed - Opened by vanderhe almost 3 years ago
Labels: bug

#45 - Switch MD interfacing example to a cheaper hydrogen molecule

Pull Request - State: closed - Opened by vanderhe almost 3 years ago
Labels: documentation

#44 - Add documentation for the upcoming ASE file-IO calculator

Pull Request - State: closed - Opened by vanderhe almost 3 years ago
Labels: documentation

#43 - Move Fortformat to dedicated repo and tweak documentation

Pull Request - State: closed - Opened by vanderhe almost 3 years ago
Labels: enhancement

#42 - Regression testing and dedicated repo for Fortformat

Issue - State: closed - Opened by vanderhe almost 3 years ago
Labels: enhancement

#41 - Add more modern activation functions

Pull Request - State: closed - Opened by vanderhe almost 3 years ago
Labels: enhancement

#40 - Add more modern activation functions

Issue - State: closed - Opened by vanderhe almost 3 years ago
Labels: enhancement

#39 - Add optional atom-resolved weighting of training gradients

Pull Request - State: closed - Opened by vanderhe almost 3 years ago
Labels: enhancement

#38 - Add optional atom-resolved weighting of training gradients

Issue - State: closed - Opened by vanderhe almost 3 years ago
Labels: enhancement

#37 - Add atomic force analysis based on finite differences

Pull Request - State: closed - Opened by vanderhe about 3 years ago
Labels: enhancement

#36 - Calculate atomic forces based on finite differences

Issue - State: closed - Opened by vanderhe about 3 years ago
Labels: enhancement

#35 - Add optional lasso, ridge and elastic net regularization

Pull Request - State: closed - Opened by vanderhe about 3 years ago
Labels: enhancement

#34 - Check for ACSF parameters and dataset information

Pull Request - State: closed - Opened by vanderhe about 3 years ago
Labels: enhancement

#33 - Make program initialization more robust

Issue - State: closed - Opened by vanderhe about 3 years ago
Labels: enhancement

#32 - Switch IO from XML to HDF5

Pull Request - State: closed - Opened by vanderhe about 3 years ago
Labels: enhancement

#31 - Change to a single file defining the program's state

Issue - State: closed - Opened by vanderhe over 3 years ago - 1 comment
Labels: enhancement, work in progress

#30 - Prepare the documentation for the v0.2 release

Pull Request - State: closed - Opened by vanderhe over 3 years ago
Labels: enhancement

#29 - Fix Fortformat Python class bug for molecules

Pull Request - State: closed - Opened by vanderhe over 3 years ago
Labels: enhancement

#28 - Implement loss aware backpropagation

Pull Request - State: closed - Opened by vanderhe over 3 years ago
Labels: enhancement

#27 - Make backpropagation cost function aware

Issue - State: closed - Opened by vanderhe over 3 years ago
Labels: enhancement

#26 - Fortformat misbehavior for non-periodic molecules

Issue - State: closed - Opened by vanderhe over 3 years ago
Labels: bug

#25 - Add loss-based regularization to prevent overfitting

Issue - State: closed - Opened by vanderhe over 3 years ago
Labels: enhancement

#24 - Parallelize the network prediction routines

Pull Request - State: closed - Opened by vanderhe over 3 years ago
Labels: enhancement

#23 - System-based training routine processes invalid predictions

Issue - State: closed - Opened by vanderhe over 3 years ago
Labels: bug

#22 - Restrict function arguments to subtypes of program variables

Pull Request - State: closed - Opened by vanderhe over 3 years ago
Labels: enhancement

#21 - Routines for predictions should be MPI parallelized

Issue - State: closed - Opened by vanderhe over 3 years ago
Labels: enhancement

#20 - Several functions have access to too many variables

Issue - State: closed - Opened by vanderhe over 3 years ago
Labels: enhancement

#19 - Ensure sync of loss and gradients between MPI nodes

Pull Request - State: closed - Opened by vanderhe over 3 years ago
Labels: enhancement

#18 - Index of last training iteration not synchronized between MPI nodes

Issue - State: closed - Opened by vanderhe over 3 years ago
Labels: bug

#17 - Implement indication of iteration with lowest loss

Pull Request - State: closed - Opened by vanderhe over 3 years ago
Labels: enhancement

#16 - Add indication of iteration with lowest loss

Issue - State: closed - Opened by vanderhe over 3 years ago
Labels: enhancement

#15 - Implement atom-specific scalings for ACSF mappings

Pull Request - State: closed - Opened by vanderhe over 3 years ago
Labels: enhancement

#14 - Add atom-specific scalings for ACSF mappings

Issue - State: closed - Opened by vanderhe over 3 years ago
Labels: enhancement

#13 - Implement a weighting option to the input specification

Pull Request - State: closed - Opened by vanderhe over 3 years ago
Labels: enhancement

#12 - Add status badges to README.rst

Pull Request - State: closed - Opened by vanderhe over 3 years ago
Labels: enhancement

#11 - Set up continuous integration using GitHub Actions

Pull Request - State: closed - Opened by vanderhe over 3 years ago - 1 comment
Labels: enhancement

#10 - Add continuous integration via GitHub Actions

Issue - State: closed - Opened by vanderhe over 3 years ago
Labels: enhancement

#9 - Add missing FORD configuration file

Pull Request - State: closed - Opened by vanderhe over 3 years ago
Labels: enhancement

#8 - Add missing FORD code documentation configuration

Issue - State: closed - Opened by vanderhe over 3 years ago
Labels: bug

#7 - Add support for additional atomic input features

Pull Request - State: closed - Opened by vanderhe over 3 years ago
Labels: enhancement

#6 - Add a weighting option to the input specification

Issue - State: closed - Opened by vanderhe over 3 years ago
Labels: enhancement

#5 - Add support for a contiguous dataset format

Pull Request - State: closed - Opened by vanderhe over 3 years ago
Labels: enhancement

#4 - Fix parsed output bug

Pull Request - State: closed - Opened by vanderhe over 3 years ago

#3 - Fix parser output fortnet_pin.hsd

Issue - State: closed - Opened by vanderhe over 3 years ago
Labels: bug

#2 - Add support for additional atomic input features

Issue - State: closed - Opened by vanderhe over 3 years ago
Labels: enhancement

#1 - Add support for a contiguous dataset file

Issue - State: closed - Opened by vanderhe over 3 years ago
Labels: enhancement

GitHub / vanderhe/fortnet issues and pull requests