Ecosyste.ms: Issues

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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

#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