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

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Joss citation

#63 JGrantHill closed 5 months ago
1
minimal windows install and osx_arm64 cross-compile changes

#62 loriab closed 5 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 4 years ago
1
gtest pthread failures

#15 mbanck opened 4 years ago
5
v1.0.2: HessTest2 fails on some more exotic architectures

#14 junghans closed 3 years ago
4