robashaw libecpint issues

robashaw / libecpint

A C++ library for the efficient evaluation of integrals over effective core potentials.

MIT License

28 stars 15 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

Joss citation

#63 JGrantHill closed 3 months ago
1
minimal windows install and osx_arm64 cross-compile changes

#62 loriab closed 3 months ago
1
cmake: build example as part of tests

#61 junghans opened 1 year ago
2
Tighter default thresholds

#60 jkn93 opened 1 year ago
0
cmake: migrate C++ standard to targets

#59 junghans closed 1 year ago
1
Consider requiring C++14

#58 musicinmybrain closed 1 year ago
1
B-field derivatives

#57 jkn93 opened 1 year ago
1
API for Adjusting Numerical Threshholds

#56 JonathonMisiewicz closed 2 years ago
1
cerf instead of Faddeeva

#55 loriab closed 2 years ago
2
Googletest branch changed git from master to main

#54 baumeier closed 2 years ago
2
Faddeeva to cerf

#53 loriab closed 2 years ago
2
misc. build changes

#52 loriab closed 2 years ago
2
V1.1

#51 robashaw opened 3 years ago
1
Do not use `#cmakedefine` for `LIBECPINT_MAX_UNROL`

#50 e-kwsm closed 3 years ago
1
Pass `${CMAKE_CXX_COMPILER}` to pugixml

#49 e-kwsm closed 3 years ago
1
Install libpugixml.a as well

#48 e-kwsm closed 3 years ago
2
Fix quotation

#47 e-kwsm closed 3 years ago
1
Avoiding `gtest` installation when not present in the system

#46 edeustua closed 3 years ago
2
v1.0.6 says it is v1.0.5 in cmake

#45 junghans closed 3 years ago
1
Make C++ standard more explicit

#44 JensWehner closed 3 years ago
1
Should not compile without pugixml

#43 JensWehner closed 3 years ago
1
Allow specifying radial integral grid sizes in ECPIntegral constructor

#42 berquist closed 3 years ago
1
Allow compiling without pugixml

#41 berquist closed 3 years ago
2
Small fixes for Intel compilers

#40 andysim closed 3 years ago
2
Linking against system pugixml fails

#39 PeterKraus closed 3 years ago
1
JOSS review changes

#38 robashaw closed 3 years ago
2
Default compilation options

#37 lorenzo-rovigatti closed 3 years ago
1
Prepare commented real-world examples

#36 lorenzo-rovigatti closed 3 years ago
2
Clean and document auxiliar scripts

#35 felipeZ closed 3 years ago
1
Contributing to libecpint

#34 felipeZ closed 3 years ago
1
add make_release script

#33 junghans closed 3 years ago
1
cmake: update version in project()

#32 junghans closed 3 years ago
2
Wrong version is encoded in installed ecpint-config-version.cmake

#31 junghans closed 3 years ago
0
added clang-format structure

#30 JensWehner closed 3 years ago
2
v1.0.5 release?

#29 junghans closed 3 years ago
5
Clang-format

#28 JensWehner opened 3 years ago
1
v1.0.4: Type1Test2 test fails on i586

#27 junghans closed 3 years ago
1
replaced C-style arrays with std::vector

#26 JensWehner closed 3 years ago
11
Normalisation of the cartesian shells

#25 JensWehner closed 3 years ago
2
Speed up generation code for high angular momentum

#24 peterbygrave closed 3 years ago
8
Patch 3 update

#23 robashaw closed 3 years ago
1
Make calculation of integrals via ECPIntegral thread-safe

#22 thomas-dresselhaus closed 3 years ago
3
Error message "Failed to converge:" in calculation on AuI

#21 thomas-dresselhaus closed 3 years ago
3
Added a BUILD_BYPRODUCT to ImportPugiXML.cmake for compatibility with Ninja

#20 thomas-dresselhaus closed 3 years ago
1
Confusion about the definition of power in ECPGaussians

#19 JensWehner closed 3 years ago
5
Const correctness

#18 thomas-dresselhaus closed 3 years ago
3
`const` qualifiers in API

#17 JensWehner closed 3 years ago
1
cmake: export target into ECPINT:: namespace

#16 junghans closed 3 years ago
1
gtest pthread failures

#15 mbanck opened 3 years ago
5
v1.0.2: HessTest2 fails on some more exotic architectures

#14 junghans closed 3 years ago
4