dftlibs/xcfun issues and pull requests

#169 - Adding non-collinear functionals

Issue - State: open - Opened by sunqm over 1 year ago - 1 comment

#168 - Fix B3LYP functional, which is supposed to use VWN(RPA) not VWN5.

Pull Request - State: open - Opened by susilehtola about 2 years ago - 1 comment

#167 - B3LYP is wrong

Issue - State: open - Opened by susilehtola about 2 years ago

#166 - Add pytest dependency

Pull Request - State: closed - Opened by q-posev about 2 years ago - 6 comments

#165 - can I get the derivative on the density matrix?

Issue - State: open - Opened by wesley-stone over 2 years ago

#164 - Fix description of comment of XCFUN_REF_PBEX_MU

Pull Request - State: closed - Opened by susilehtola over 2 years ago - 3 comments

#163 - Irreproducible results

Issue - State: open - Opened by susilehtola over 2 years ago - 2 comments

#162 - Decrease P86C fudge factor from 1e-12 to DBL_EPSILON.

Pull Request - State: closed - Opened by susilehtola over 2 years ago - 1 comment

#161 - P86C is incorrect

Issue - State: closed - Opened by susilehtola over 2 years ago - 1 comment

#160 - Fix reference for P86C

Pull Request - State: closed - Opened by susilehtola over 2 years ago - 1 comment

#159 - Fix comments and error messages for energy functions

Pull Request - State: closed - Opened by susilehtola over 2 years ago - 1 comment

#158 - Add error message in static_assert

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

#157 - Compiler error brx.cpp

Issue - State: closed - Opened by levineds over 2 years ago - 1 comment

#156 - Use GHA for Windows testing too

Pull Request - State: open - Opened by robertodr about 3 years ago - 2 comments

#155 - Patch py::array_t CTOR usage

Pull Request - State: closed - Opened by robertodr about 3 years ago - 4 comments

#154 - Always use a temporary of large enough size

Pull Request - State: closed - Opened by robertodr about 3 years ago - 4 comments
Labels: bug

#153 - Fix potential array overflow in brx.cpp

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

#152 - xcfun does not build on 32-bit architectures

Issue - State: closed - Opened by susilehtola over 3 years ago - 14 comments

#151 - Array overflow in xcfun 2.1.1

Issue - State: closed - Opened by susilehtola over 3 years ago - 22 comments

#150 - Implementing a new functional on a basis of Slater exchange

Issue - State: closed - Opened by alexmir18 over 3 years ago - 3 comments

#149 - Fix pitch values in xcfun_eval_vec/xcfun.f90

Pull Request - State: closed - Opened by AndHessel almost 4 years ago - 1 comment

#148 - Fortran interface: xcfun_eval_vec uses wrong pitch values

Issue - State: closed - Opened by AndHessel almost 4 years ago - 4 comments

#147 - Prepare release 2.1.1

Pull Request - State: closed - Opened by robertodr almost 4 years ago - 1 comment

#146 - fixed grad reg for SCAN functionals, calculate p directly

Pull Request - State: closed - Opened by JFurness1 almost 4 years ago

#145 - Move to GitHub actions

Pull Request - State: closed - Opened by robertodr about 4 years ago - 2 comments

#144 - SCAN functionals return NaN values for small density gradients

Issue - State: closed - Opened by fishjojo about 4 years ago - 11 comments

#143 - Miscellaneous fixes

Pull Request - State: closed - Opened by robertodr about 4 years ago

#142 - Prepare release 2.1.0

Pull Request - State: closed - Opened by robertodr about 4 years ago - 4 comments

#141 - metaGGA functionals not usable through the Python bindings

Issue - State: open - Opened by robertodr about 4 years ago - 4 comments

#140 - R2scan

Pull Request - State: closed - Opened by JFurness1 about 4 years ago - 14 comments

#139 - [openSUSE] W: shared-lib-calls-exit from RPMLINT

Issue - State: open - Opened by kevinsmia1939 about 4 years ago - 8 comments
Labels: restructuring, api, planning, low-prio

#138 - Prepare release

Pull Request - State: closed - Opened by robertodr over 4 years ago

#137 - Prepare release for version 2.0.2

Pull Request - State: closed - Opened by robertodr over 4 years ago

#136 - Update C++ example to use v2.0.1

Pull Request - State: closed - Opened by robertodr over 4 years ago

#135 - Update C example to use v2.0.1

Pull Request - State: closed - Opened by robertodr over 4 years ago

#134 - fix for spin-polarized VWN3; closes #132

Pull Request - State: closed - Opened by bast over 4 years ago - 1 comment

#133 - in Fortran host example use v2.0.1

Pull Request - State: closed - Opened by bast over 4 years ago - 1 comment

#132 - VWN3 Open-Shell could not reproduce Gaussian form of VWN3

Issue - State: closed - Opened by ajz34 over 4 years ago - 6 comments

#131 - Functional (or its derivative) value inflates when rho (or sigma/gamma) very close to zero

Issue - State: closed - Opened by ajz34 over 4 years ago - 2 comments

#130 - Remove DEBUG_POSTFIX

Pull Request - State: closed - Opened by robertodr over 4 years ago - 1 comment
Labels: bug

#129 - Final updates before release

Pull Request - State: closed - Opened by robertodr over 4 years ago

#128 - Add .zenodo.json, remove AUTHORS.md, make title consistent

Pull Request - State: closed - Opened by bast over 4 years ago

#127 - Add Windows pipeline

Pull Request - State: closed - Opened by robertodr over 4 years ago - 1 comment

#126 - Final cleanup for v2.0.0

Pull Request - State: closed - Opened by robertodr over 4 years ago - 3 comments
Labels: cleanup

#125 - Add .zenodo.json to give Zenodo clearly defined metadata

Issue - State: closed - Opened by bast over 4 years ago - 1 comment

#124 - No more warnings

Pull Request - State: closed - Opened by robertodr over 4 years ago - 3 comments
Labels: cleanup

#123 - fix broken link

Pull Request - State: closed - Opened by bast over 4 years ago

#122 - show how to install with Spack; closes #120

Pull Request - State: closed - Opened by bast over 4 years ago

#121 - update AUTHORS.md; closes #119

Pull Request - State: closed - Opened by bast over 4 years ago

#120 - XCFun as a Spack package

Issue - State: closed - Opened by robertodr over 4 years ago - 3 comments
Labels: documentation, announcement

#119 - Update AUTHORS.md

Issue - State: closed - Opened by robertodr over 4 years ago
Labels: enhancement, cleanup

#118 - update readme; closes #114

Pull Request - State: closed - Opened by bast over 4 years ago - 1 comment

#117 - Fix compilation with GCC 5.4.0

Pull Request - State: closed - Opened by robertodr over 4 years ago

#116 - Handle 64-bit integers in Fortran properly

Pull Request - State: closed - Opened by robertodr over 4 years ago - 3 comments

#115 - Misc doc

Pull Request - State: closed - Opened by stigrj almost 5 years ago - 1 comment

#114 - Update README.md

Issue - State: closed - Opened by bast almost 5 years ago

#113 - Fix xcfun_get API function

Pull Request - State: closed - Opened by robertodr almost 5 years ago - 1 comment

#112 - Rework C++ and Python interfaces

Issue - State: open - Opened by robertodr almost 5 years ago

#111 - Cpp example

Pull Request - State: closed - Opened by stigrj almost 5 years ago - 1 comment

#110 - Windows and macOS CI on Azure Pipelines

Issue - State: closed - Opened by robertodr almost 5 years ago
Labels: cleanup

#109 - Code examples

Pull Request - State: closed - Opened by stigrj almost 5 years ago - 2 comments

#108 - Remove the -m64 flag; closes #107

Pull Request - State: closed - Opened by ilfreddy almost 5 years ago - 2 comments

#107 - `-m64` not recognized on the raspberry pi 3

Issue - State: closed - Opened by ilfreddy almost 5 years ago - 2 comments

#106 - Documentation pass: building and API docs

Pull Request - State: closed - Opened by robertodr almost 5 years ago - 4 comments

#105 - Rename one CMake option

Pull Request - State: closed - Opened by robertodr almost 5 years ago - 2 comments

#104 - Drop Python 2.7 from CI jobs

Pull Request - State: closed - Opened by robertodr almost 5 years ago - 7 comments

#103 - Drop Python 2.7 support

Issue - State: closed - Opened by robertodr almost 5 years ago - 3 comments

#102 - add DOI badge, closes #101

Pull Request - State: closed - Opened by bast almost 5 years ago

#101 - DOI for XCFun code via Zenodo

Issue - State: closed - Opened by bast almost 5 years ago - 6 comments

#100 - Fixes for building the Conda recipe on Conda forge

Pull Request - State: closed - Opened by robertodr almost 5 years ago - 1 comment

#99 - Install Python module under lib

Pull Request - State: closed - Opened by robertodr almost 5 years ago - 1 comment

#98 - Revamp Fortran interface

Pull Request - State: closed - Opened by robertodr almost 5 years ago - 11 comments
Labels: restructuring, api, cleanup

#97 - Make it possible to set XC_MAX_ORDER within CMake

Issue - State: closed - Opened by bast about 5 years ago - 4 comments

#96 - Bind to Python with pybind11

Pull Request - State: closed - Opened by robertodr about 5 years ago - 25 comments

#95 - Package XCFun for Anaconda

Pull Request - State: closed - Opened by robertodr about 5 years ago - 3 comments

#94 - Update Pipfile

Pull Request - State: closed - Opened by robertodr about 5 years ago - 2 comments

#93 - Adding python interface for calculation of energy density only

Pull Request - State: closed - Opened by chjacob-tubs about 5 years ago - 8 comments

#92 - Semi Contracted Mode

Issue - State: open - Opened by ilfreddy over 5 years ago

#91 - Add alias for cleaner use with FetchContent

Pull Request - State: closed - Opened by robertodr almost 6 years ago - 4 comments

#90 - XCFun emits a ton of warnings

Issue - State: closed - Opened by robertodr almost 6 years ago
Labels: cleanup

#89 - Update Autocmake

Pull Request - State: closed - Opened by robertodr almost 6 years ago - 5 comments

#88 - Update documentation

Issue - State: closed - Opened by ilfreddy almost 6 years ago - 1 comment

#87 - Refactor the Fortran example

Pull Request - State: closed - Opened by bast almost 6 years ago - 10 comments

#86 - kernel_example.f90 contain a lot of code duplication

Issue - State: closed - Opened by bast almost 6 years ago - 2 comments

#85 - update Pipfile.lock

Pull Request - State: closed - Opened by bast almost 6 years ago - 5 comments

#84 - Remove faulty clang compiler flags

Pull Request - State: closed - Opened by stigrj almost 6 years ago

#83 - xc_derivative_index

Issue - State: closed - Opened by ilfreddy almost 6 years ago - 6 comments

#73 - set_param(XC_RANGESEP_MU)

Issue - State: open - Opened by sunqm over 6 years ago - 2 comments
Labels: help wanted, question

#70 - Clean up compiler flags

Issue - State: closed - Opened by robertodr over 6 years ago - 5 comments
Labels: cleanup

#66 - Announcements and planning

Issue - State: closed - Opened by robertodr over 6 years ago - 3 comments
Labels: planning, announcement

#61 - Fortran API

Issue - State: closed - Opened by robertodr over 6 years ago - 2 comments
Labels: restructuring, api

#60 - Document how to build and link with CMake

Issue - State: closed - Opened by robertodr over 6 years ago - 2 comments
Labels: documentation

GitHub / dftlibs/xcfun issues and pull requests