robashaw / libecpint

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

robashaw/libecpint Issues

Tighter default thresholds
Updated a year ago
Consider requiring C++14
Closed 2 years ago1
API for Adjusting Numerical Threshholds
Closed 2 years ago1
gtest pthread failures
Updated 3 years ago5
Faddeeva to cerf
Closed 3 years ago2
v1.0.6 says it is v1.0.5 in cmake
Closed 3 years ago1
Linking against system pugixml fails
Closed 3 years ago1
v1.0.4: Type1Test2 test fails on i586
Closed 3 years ago1
Prepare commented real-world examples
Closed 3 years ago2
Default compilation options
Closed 3 years ago1
Contributing to libecpint
Closed 3 years ago1
Clean and document auxiliar scripts
Closed 3 years ago1
Python bindings
Updated 3 years ago3
Wrong version is encoded in installed ecpint-config-version.cmake
Closed 4 years ago
v1.0.5 release?
Closed 4 years ago5
Clang-format
Updated 4 years ago1
Normalisation of the cartesian shells
Closed 4 years ago2
v1.0.2: HessTest2 fails on some more exotic architectures
Closed 4 years ago4
Confusion about the definition of power in ECPGaussians
Closed 4 years ago5
Error message "Failed to converge:" in calculation on AuI
Closed 4 years ago3
`const` qualifiers in API
Closed 4 years ago1
Expand the ECP basis library
Updated 4 years ago3
v1.0.1 Some tests fails on Fedora
Closed 4 years ago3
Screening of on-ECP type 2 integrals
Updated 4 years ago
Test fails at linking stage
Closed 6 years ago6