robashaw/libecpint issues and pull requests

#63 - Joss citation

Pull Request - State: closed - Opened by JGrantHill 6 months ago - 1 comment

#62 - minimal windows install and osx_arm64 cross-compile changes

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

#61 - cmake: build example as part of tests

Pull Request - State: open - Opened by junghans over 1 year ago - 2 comments

#60 - Tighter default thresholds

Issue - State: open - Opened by jkn93 over 1 year ago

#59 - cmake: migrate C++ standard to targets

Pull Request - State: closed - Opened by junghans almost 2 years ago - 1 comment

#58 - Consider requiring C++14

Issue - State: closed - Opened by musicinmybrain almost 2 years ago - 1 comment

#57 - B-field derivatives

Pull Request - State: open - Opened by jkn93 almost 2 years ago - 1 comment

#56 - API for Adjusting Numerical Threshholds

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

#55 - cerf instead of Faddeeva

Pull Request - State: closed - Opened by loriab almost 3 years ago - 2 comments

#54 - Googletest branch changed git from master to main

Pull Request - State: closed - Opened by baumeier almost 3 years ago - 2 comments

#53 - Faddeeva to cerf

Issue - State: closed - Opened by loriab almost 3 years ago - 2 comments

#52 - misc. build changes

Pull Request - State: closed - Opened by loriab almost 3 years ago - 2 comments

#51 - V1.1

Pull Request - State: open - Opened by robashaw about 3 years ago - 1 comment

#50 - Do not use `#cmakedefine` for `LIBECPINT_MAX_UNROL`

Pull Request - State: closed - Opened by e-kwsm over 3 years ago - 1 comment

#49 - Pass `${CMAKE_CXX_COMPILER}` to pugixml

Pull Request - State: closed - Opened by e-kwsm over 3 years ago - 1 comment

#48 - Install libpugixml.a as well

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

#47 - Fix quotation

Pull Request - State: closed - Opened by e-kwsm over 3 years ago - 1 comment

#46 - Avoiding `gtest` installation when not present in the system

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

#45 - v1.0.6 says it is v1.0.5 in cmake

Issue - State: closed - Opened by junghans over 3 years ago - 1 comment

#44 - Make C++ standard more explicit

Pull Request - State: closed - Opened by JensWehner over 3 years ago - 1 comment

#43 - Should not compile without pugixml

Pull Request - State: closed - Opened by JensWehner over 3 years ago - 1 comment

#42 - Allow specifying radial integral grid sizes in ECPIntegral constructor

Pull Request - State: closed - Opened by berquist over 3 years ago - 1 comment

#41 - Allow compiling without pugixml

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

#40 - Small fixes for Intel compilers

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

#39 - Linking against system pugixml fails

Issue - State: closed - Opened by PeterKraus over 3 years ago - 1 comment

#38 - JOSS review changes

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

#37 - Default compilation options

Issue - State: closed - Opened by lorenzo-rovigatti over 3 years ago - 1 comment

#36 - Prepare commented real-world examples

Issue - State: closed - Opened by lorenzo-rovigatti over 3 years ago - 2 comments

#35 - Clean and document auxiliar scripts

Issue - State: closed - Opened by felipeZ over 3 years ago - 1 comment

#34 - Contributing to libecpint

Issue - State: closed - Opened by felipeZ over 3 years ago - 1 comment

#33 - add make_release script

Pull Request - State: closed - Opened by junghans over 3 years ago - 1 comment

#32 - cmake: update version in project()

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

#31 - Wrong version is encoded in installed ecpint-config-version.cmake

Issue - State: closed - Opened by junghans over 3 years ago

#30 - added clang-format structure

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

#29 - v1.0.5 release?

Issue - State: closed - Opened by junghans over 3 years ago - 5 comments

#28 - Clang-format

Issue - State: open - Opened by JensWehner almost 4 years ago - 1 comment
Labels: enhancement

#27 - v1.0.4: Type1Test2 test fails on i586

Issue - State: closed - Opened by junghans almost 4 years ago - 1 comment

#26 - replaced C-style arrays with std::vector

Pull Request - State: closed - Opened by JensWehner almost 4 years ago - 11 comments

#25 - Normalisation of the cartesian shells

Issue - State: closed - Opened by JensWehner almost 4 years ago - 2 comments

#24 - Speed up generation code for high angular momentum

Pull Request - State: closed - Opened by peterbygrave almost 4 years ago - 8 comments

#23 - Patch 3 update

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

#22 - Make calculation of integrals via ECPIntegral thread-safe

Pull Request - State: closed - Opened by thomas-dresselhaus almost 4 years ago - 3 comments

#21 - Error message "Failed to converge:" in calculation on AuI

Issue - State: closed - Opened by thomas-dresselhaus almost 4 years ago - 3 comments
Labels: bug

#20 - Added a BUILD_BYPRODUCT to ImportPugiXML.cmake for compatibility with Ninja

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

#19 - Confusion about the definition of power in ECPGaussians

Issue - State: closed - Opened by JensWehner almost 4 years ago - 5 comments

#18 - Const correctness

Pull Request - State: closed - Opened by thomas-dresselhaus almost 4 years ago - 3 comments

#17 - `const` qualifiers in API

Issue - State: closed - Opened by JensWehner almost 4 years ago - 1 comment

#16 - cmake: export target into ECPINT:: namespace

Pull Request - State: closed - Opened by junghans about 4 years ago - 1 comment

#15 - gtest pthread failures

Issue - State: open - Opened by mbanck about 4 years ago - 5 comments

#14 - v1.0.2: HessTest2 fails on some more exotic architectures

Issue - State: closed - Opened by junghans about 4 years ago - 4 comments
Labels: help wanted

#13 - Fixes based off packaging for Fedora-rawhide

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

#12 - cmake: detect python to use

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

#11 - cmake: install llibs in arch libdir

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

#10 - cmake: add API version to installed libs

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

#9 - v1.0.1 Some tests fails on Fedora

Issue - State: closed - Opened by junghans about 4 years ago - 3 comments
Labels: bug

#8 - Python bindings

Issue - State: open - Opened by robashaw about 4 years ago - 3 comments
Labels: enhancement

#7 - Expand the ECP basis library

Issue - State: open - Opened by robashaw about 4 years ago - 3 comments
Labels: enhancement, help wanted

#6 - Screening of on-ECP type 2 integrals

Issue - State: open - Opened by robashaw about 4 years ago
Labels: enhancement

#5 - Update azure-pipelines.yml for Azure Pipelines

Pull Request - State: closed - Opened by robashaw about 4 years ago - 1 comment

#4 - Small Correction in CMake

Pull Request - State: closed - Opened by nabbelbabbel about 4 years ago - 1 comment

#3 - CMake Update

Pull Request - State: closed - Opened by nabbelbabbel about 4 years ago - 2 comments
Labels: enhancement

#2 - Fixed qgen namespace.

Pull Request - State: closed - Opened by PeterKraus about 6 years ago

#1 - Test fails at linking stage

Issue - State: closed - Opened by PeterKraus about 6 years ago - 6 comments

GitHub / robashaw/libecpint issues and pull requests