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SCM-NV / nano-qmflows

Package containing several workflows to compute molecular properties for nanomaterials
Apache License 2.0
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use the libinit to compute the integral #101

Closed felipeZ closed 5 years ago

felipeZ commented 6 years ago

the libint seems a great library to compute the multipole integrals

felipeZ commented 5 years ago

The libint2 library to compute the integrals is not portable. Either build a conda recipe or abandon the idea.

felipeZ commented 5 years ago

See branch libint

felipeZ commented 5 years ago

There is now a conda recipe for libint

felipeZ commented 5 years ago

solved by #126