dftbplus/skprogs issues and pull requests

#65 - Sktools miss README

Issue - State: open - Opened by vanderhe over 1 year ago

#64 - Extend readme to include libXC installation

Pull Request - State: open - Opened by vanderhe over 1 year ago - 1 comment
Labels: documentation

#63 - sktools calling issue in skprogs

Issue - State: closed - Opened by RameshwarKumawat over 1 year ago - 1 comment

#62 - License file

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

#61 - Versioning of sktools

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

#60 - Total energy broken for ZORA enabled runs

Issue - State: open - Opened by vanderhe over 1 year ago

#59 - Approximate average local potential

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

#58 - Install doesn't work

Issue - State: open - Opened by bhourahine over 1 year ago

#57 - Add direct reference to paper in notes

Pull Request - State: closed - Opened by bhourahine over 1 year ago
Labels: documentation

#56 - Simple hints for libXC requirements

Issue - State: open - Opened by bhourahine over 1 year ago - 4 comments

#55 - Cleanup

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

#54 - Recipes infrastructure

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

#53 - Handle non converged SCF cycles more gracefully

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

#52 - Handle non converged SCF cycles more gracefully

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

#51 - Float confinement powers (rebase of #14)

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

#50 - Fix Python install by using pip

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

#49 - Update libxc version in CI workflows

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

#48 - Globally set version to v0.1

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

#47 - Accessibility of integrator settings from user's perspective

Issue - State: open - Opened by vanderhe almost 2 years ago
Labels: enhancement

#46 - Accessibility of max. SCF steps from user's perspective

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

#45 - Accessibility of SCF tolerance from user's perspective

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

#44 - Further populate regression test database

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

#43 - Improve flexibility of subcommands

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

#42 - Remove obsolete copy statement in configuration step

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

#41 - LCY-PBE and LCY-BNL lack regression testing

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

#40 - Generalize HYB-PBE0 to arbitrary HFX portions

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

#39 - Fix collectwavecoeffs script to extract Waveplot info

Pull Request - State: closed - Opened by vanderhe about 2 years ago - 1 comment
Labels: bugfix

#38 - Convert scripts into entry points

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

#37 - Add utility to set version number consistently

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

#36 - collectwavecoeffs in sktools broken

Issue - State: closed - Opened by awvwgk over 2 years ago
Labels: bug

#35 - Use entry_point rather than scripts in sktools

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

#34 - sktools exports different version to other skprogs binaries

Issue - State: closed - Opened by awvwgk over 2 years ago - 1 comment
Labels: bug

#33 - Release version doesn't match tag version

Issue - State: closed - Opened by awvwgk over 2 years ago
Labels: bug

#32 - Set up basic regression test framework for black-box testing

Pull Request - State: closed - Opened by vanderhe over 2 years ago - 7 comments

#31 - Throw error if SCC not converged and max iterations exceeded

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

#30 - Support for global hybrids and CAM functionals

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

#29 - Slateratom does not care if a calculation converges

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

#28 - Thread safety of anglib and problematic derived types for OMP

Issue - State: open - Opened by vanderhe almost 3 years ago

#27 - Replace ewevge by LAPACK's eigensolvers

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

#26 - Replace short-range LDA by libXC and cleanup

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

#25 - Revise skmanip and remove unrecognized function call

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

#24 - add topics

Issue - State: closed - Opened by Beliavsky almost 3 years ago - 1 comment

#23 - check_version() not found in sktools.common

Issue - State: closed - Opened by vanderhe almost 3 years ago - 1 comment

#22 - Revise installation process

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

#21 - Integration of long-range corrected functionals

Pull Request - State: closed - Opened by vanderhe almost 3 years ago - 1 comment

#20 - Revise sktwocnt codebase

Pull Request - State: closed - Opened by vanderhe almost 3 years ago - 1 comment

#19 - Question: libxc integration in two-center code

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

#18 - Establish consistent formatting of slateratom code

Pull Request - State: closed - Opened by vanderhe almost 3 years ago - 1 comment

#17 - Establish consistent formatting in two-center code

Pull Request - State: closed - Opened by vanderhe almost 3 years ago - 1 comment

#16 - Update issue templates

Pull Request - State: closed - Opened by bhourahine almost 3 years ago - 1 comment

#15 - Small re-wording

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

#14 - Float confinement powers

Pull Request - State: closed - Opened by tsihyoung almost 3 years ago - 1 comment
Labels: enhancement

#13 - Support OpenMP parallelism

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

#12 - Change type conversion from float/dfloat to real

Pull Request - State: closed - Opened by tsihyoung almost 3 years ago - 1 comment

#11 - Intel compiler added to compile example

Pull Request - State: closed - Opened by tsihyoung almost 3 years ago - 1 comment
Labels: documentation

#10 - Changed to LibXC 5 interface

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

#9 - Missing line ending added

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

#8 - Repository layout

Issue - State: open - Opened by bhourahine about 3 years ago

#7 - Documentation and tutorial material

Issue - State: open - Opened by bhourahine about 3 years ago

#6 - Git templates for issues

Issue - State: open - Opened by bhourahine about 3 years ago - 1 comment

#5 - Unit / regression tests

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

#4 - Parallelised version with LibXC 5.x interface

Pull Request - State: closed - Opened by tsihyoung about 3 years ago - 6 comments

#3 - Adapt style and structure of codebase

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

#2 - Incompatibility with Libxc 5.1.2

Issue - State: closed - Opened by pzarabadip over 3 years ago - 3 comments

#1 - Installation with conda

Issue - State: open - Opened by awvwgk about 4 years ago - 1 comment

GitHub / dftbplus/skprogs issues and pull requests