Ecosyste.ms: Issues
An open API service for providing issue and pull request metadata for open source projects.
GitHub / dftd4/dftd4 issues and pull requests
#156 - Add support for PySCF
Pull Request -
State: closed - Opened by awvwgk about 2 years ago
- 2 comments
Labels: Python
#156 - Add support for PySCF
Pull Request -
State: closed - Opened by awvwgk about 2 years ago
- 2 comments
Labels: Python
#155 - Add workflow for building wheels
Pull Request -
State: closed - Opened by awvwgk about 2 years ago
- 1 comment
Labels: Python, build
#154 - Bump to version 3.4.0
Pull Request -
State: closed - Opened by awvwgk about 2 years ago
- 1 comment
#153 - Rename main program unit
Pull Request -
State: closed - Opened by awvwgk about 2 years ago
- 1 comment
#152 - Add type generic macro for deleting API objects
Pull Request -
State: closed - Opened by awvwgk about 2 years ago
- 1 comment
Labels: API
#151 - Update to CODATA 2018
Pull Request -
State: closed - Opened by awvwgk about 2 years ago
- 1 comment
#150 - Problem when installing with intel oneAPI
Issue -
State: closed - Opened by Cheng-JW about 2 years ago
- 3 comments
Labels: build
#149 - DFT-D4 for ANI
Issue -
State: closed - Opened by xiki-tempula about 2 years ago
- 5 comments
Labels: parameters
#148 - Error when Compiling with Intel 2020
Issue -
State: closed - Opened by ruauar about 2 years ago
- 3 comments
#146 - pin fetched dependency versions in cmake build
Pull Request -
State: closed - Opened by ricrogz over 2 years ago
- 1 comment
Labels: build
#146 - pin fetched dependency versions in cmake build
Pull Request -
State: closed - Opened by ricrogz over 2 years ago
- 1 comment
Labels: build
#145 - Allow more flexible adjustment of Python version
Pull Request -
State: closed - Opened by awvwgk over 2 years ago
- 1 comment
Labels: Python, build
#145 - Allow more flexible adjustment of Python version
Pull Request -
State: closed - Opened by awvwgk over 2 years ago
- 1 comment
Labels: Python, build
#144 - Produce QCSchema compatible output if input is QCSchema JSON
Issue -
State: open - Opened by awvwgk over 2 years ago
Labels: enhancement
#144 - Produce QCSchema compatible output if input is QCSchema JSON
Issue -
State: open - Opened by awvwgk over 2 years ago
Labels: enhancement
#143 - Allow adjusting of module install subdirectory
Pull Request -
State: closed - Opened by awvwgk over 2 years ago
#142 - Add information on FreeBSD port
Pull Request -
State: closed - Opened by awvwgk over 2 years ago
- 2 comments
Labels: documentation
#142 - Add information on FreeBSD port
Pull Request -
State: closed - Opened by awvwgk over 2 years ago
- 2 comments
Labels: documentation
#141 - Add parameters for r²SCAN hybrids
Pull Request -
State: closed - Opened by awvwgk over 2 years ago
- 1 comment
Labels: parameters
#141 - Add parameters for r²SCAN hybrids
Pull Request -
State: closed - Opened by awvwgk over 2 years ago
- 1 comment
Labels: parameters
#140 - Support NVHPC compilers in meson build
Issue -
State: closed - Opened by ltaiwb over 2 years ago
- 9 comments
#139 - Do not link against OpenMP if WITH_OpenMP is set to FALSE
Pull Request -
State: closed - Opened by e-kwsm over 2 years ago
- 1 comment
#138 - AUR repo prevents recursive clone
Issue -
State: open - Opened by loriab over 2 years ago
- 2 comments
#137 - Refactor Python API
Pull Request -
State: closed - Opened by awvwgk over 2 years ago
- 2 comments
Labels: Python
#136 - Update dependency handling in meson
Pull Request -
State: closed - Opened by awvwgk over 2 years ago
- 1 comment
Labels: build
#134 - Add damping parameters for HSE03, HSE06, HSE12, HSE12S, HSESOL
Pull Request -
State: closed - Opened by awvwgk over 2 years ago
- 1 comment
Labels: parameters
#134 - Add damping parameters for HSE03, HSE06, HSE12, HSE12S, HSESOL
Pull Request -
State: closed - Opened by awvwgk over 2 years ago
- 1 comment
Labels: parameters
#133 - Restructure command line interface
Pull Request -
State: closed - Opened by awvwgk over 2 years ago
- 1 comment
#133 - Restructure command line interface
Pull Request -
State: closed - Opened by awvwgk over 2 years ago
- 1 comment
#132 - Add damping parameters for PBEsol, AM05, MN12sx
Pull Request -
State: closed - Opened by awvwgk over 2 years ago
- 1 comment
Labels: parameters
#131 - Is the dft4d library only intended to be run with vasp as a pure MPI application?
Issue -
State: open - Opened by jjlow over 2 years ago
#131 - Is the dft4d library only intended to be run with vasp as a pure MPI application?
Issue -
State: open - Opened by jjlow over 2 years ago
#130 - Please provide examples for VASP built with the dftd4 library
Issue -
State: closed - Opened by jjlow over 2 years ago
- 7 comments
Labels: documentation
#130 - Please provide examples for VASP built with the dftd4 library
Issue -
State: closed - Opened by jjlow over 2 years ago
- 7 comments
Labels: documentation
#129 - Parameterization for PBEsol
Issue -
State: closed - Opened by tgmaxson almost 3 years ago
- 5 comments
Labels: parameters
#128 - Better check for exceptional floating point values
Pull Request -
State: closed - Opened by awvwgk almost 3 years ago
- 2 comments
Labels: bug
#128 - Better check for exceptional floating point values
Pull Request -
State: closed - Opened by awvwgk almost 3 years ago
- 2 comments
Labels: bug
#127 - Getting NaN for Force and Energy values in OSZICAR
Issue -
State: closed - Opened by manishkothakonda almost 3 years ago
- 1 comment
Labels: bug
#126 - Documentation of Python API
Issue -
State: closed - Opened by awvwgk almost 3 years ago
- 1 comment
Labels: Python, documentation
#125 - Add build instructions for CMake and fpm
Pull Request -
State: closed - Opened by awvwgk almost 3 years ago
- 1 comment
Labels: documentation
#125 - Add build instructions for CMake and fpm
Pull Request -
State: closed - Opened by awvwgk almost 3 years ago
- 1 comment
Labels: documentation
#124 - Build fails with CMake 3.17.3 on Cray environment
Issue -
State: closed - Opened by awvwgk almost 3 years ago
- 1 comment
Labels: bug, build
#124 - Build fails with CMake 3.17.3 on Cray environment
Issue -
State: closed - Opened by awvwgk almost 3 years ago
- 1 comment
Labels: bug, build
#123 - Document availability of fpm as build system
Issue -
State: closed - Opened by awvwgk almost 3 years ago
Labels: documentation
#123 - Document availability of fpm as build system
Issue -
State: closed - Opened by awvwgk almost 3 years ago
Labels: documentation
#122 - Document availability of CMake build system
Issue -
State: closed - Opened by awvwgk almost 3 years ago
Labels: documentation
#121 - Cc: error: unrecognized command line option ‘-qopenmp’ while compiling dftd4-python with meson
Issue -
State: closed - Opened by ghifi37 almost 3 years ago
- 4 comments
Labels: build
#121 - Cc: error: unrecognized command line option ‘-qopenmp’ while compiling dftd4-python with meson
Issue -
State: closed - Opened by ghifi37 almost 3 years ago
- 4 comments
Labels: build
#120 - CMake build failure
Issue -
State: closed - Opened by e-kwsm almost 3 years ago
- 3 comments
#119 - Supported gcc compilers for dftd4
Issue -
State: closed - Opened by JustPlayingAroundToday almost 3 years ago
- 2 comments
Labels: build, documentation
#118 - Use python3 for config/install-mod.py
Pull Request -
State: closed - Opened by e-kwsm almost 3 years ago
- 3 comments
#118 - Use python3 for config/install-mod.py
Pull Request -
State: closed - Opened by e-kwsm almost 3 years ago
- 3 comments
#117 - Bump version to 3.3.0
Pull Request -
State: closed - Opened by awvwgk almost 3 years ago
- 1 comment
#117 - Bump version to 3.3.0
Pull Request -
State: closed - Opened by awvwgk almost 3 years ago
- 1 comment
#116 - Add information about dftd4 in spack
Pull Request -
State: closed - Opened by awvwgk almost 3 years ago
- 1 comment
Labels: documentation
#116 - Add information about dftd4 in spack
Pull Request -
State: closed - Opened by awvwgk almost 3 years ago
- 1 comment
Labels: documentation
#115 - Add the reference data base back
Pull Request -
State: closed - Opened by awvwgk almost 3 years ago
- 1 comment
Labels: Python
#114 - Update dependency handling logic in meson and CMake
Pull Request -
State: closed - Opened by awvwgk almost 3 years ago
- 1 comment
Labels: build
#113 - Add compatibility layer for integration with Vasp
Pull Request -
State: closed - Opened by awvwgk almost 3 years ago
- 1 comment
#113 - Add compatibility layer for integration with Vasp
Pull Request -
State: closed - Opened by awvwgk almost 3 years ago
- 1 comment
#112 - Error when Compiling with Intel 2016
Issue -
State: closed - Opened by goodluck1982 almost 3 years ago
- 2 comments
Labels: wontfix, build
#112 - Error when Compiling with Intel 2016
Issue -
State: closed - Opened by goodluck1982 almost 3 years ago
- 2 comments
Labels: wontfix, build
#111 - Gradients only available up to Rn?
Issue -
State: closed - Opened by rafaelpap about 3 years ago
- 2 comments
#111 - Gradients only available up to Rn?
Issue -
State: closed - Opened by rafaelpap about 3 years ago
- 2 comments
#110 - Add missing include directive
Pull Request -
State: closed - Opened by aradi about 3 years ago
- 1 comment
Labels: build
#110 - Add missing include directive
Pull Request -
State: closed - Opened by aradi about 3 years ago
- 1 comment
Labels: build
#109 - Simplify Python setup process
Pull Request -
State: closed - Opened by awvwgk about 3 years ago
- 1 comment
Labels: Python, build
#108 - Workaround ICE in GCC10 and make C-API build optional
Pull Request -
State: closed - Opened by awvwgk about 3 years ago
- 1 comment
Labels: build
#107 - Provide native support for pyscf
Issue -
State: closed - Opened by awvwgk about 3 years ago
Labels: enhancement, Python
#107 - Provide native support for pyscf
Issue -
State: closed - Opened by awvwgk about 3 years ago
Labels: enhancement, Python
#106 - Allow linking against custom linear algebra backend
Pull Request -
State: closed - Opened by awvwgk about 3 years ago
- 1 comment
Labels: build
#102 - Error when Compiling with Intel OneAPI
Issue -
State: closed - Opened by LePingKYXK about 3 years ago
- 9 comments
#98 - Allow more transparent modification of damping parameters
Issue -
State: open - Opened by awvwgk about 3 years ago
- 6 comments
Labels: wontfix, API
#94 - Doc: dftd4 is available with spack
Issue -
State: closed - Opened by awvwgk about 3 years ago
Labels: documentation
#85 - Provide update/patch for Vasp DFT-D4 API
Issue -
State: closed - Opened by awvwgk over 3 years ago
#73 - PyPI distribution
Issue -
State: closed - Opened by awvwgk over 3 years ago
- 1 comment
Labels: enhancement, Python
#73 - PyPI distribution
Issue -
State: closed - Opened by awvwgk over 3 years ago
- 1 comment
Labels: enhancement, Python
#68 - Compatibility module with v2.5 API
Issue -
State: closed - Opened by awvwgk over 3 years ago
- 2 comments
Labels: enhancement, API
#68 - Compatibility module with v2.5 API
Issue -
State: closed - Opened by awvwgk over 3 years ago
- 2 comments
Labels: enhancement, API
#16 - wB97x s8 parameter is negative
Issue -
State: closed - Opened by atom-moyer over 4 years ago
- 5 comments
#16 - wB97x s8 parameter is negative
Issue -
State: closed - Opened by atom-moyer over 4 years ago
- 5 comments