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evaleev / libint

Libint: high-performance library for computing Gaussian integrals in quantum mechanics
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cmake build of version 1-2-1 (patch level 13) doesn't install libr12.h #122

Open yurivict opened 5 years ago

yurivict commented 5 years ago

This breaks the project mpqc-2.3.1:

checking libint/libint.h usability... yes
checking libint/libint.h presence... yes
checking for libint/libint.h... yes
checking for init_libint_base in -lint... yes
checking libr12/libr12.h usability... no
checking libr12/libr12.h presence... no
checking for libr12/libr12.h... no

In the end mpqc builds but changes the list of installed files:

===> Checking for items in pkg-plist which are not in STAGEDIR
Error: Missing: include/chemistry/qc/cints/LIBS.h
Error: Missing: include/chemistry/qc/cints/cartit.h
Error: Missing: include/chemistry/qc/cints/cints.h
Error: Missing: include/chemistry/qc/cints/eri.h
Error: Missing: include/chemistry/qc/cints/eri_quartet_data.h
Error: Missing: include/chemistry/qc/cints/fjt.h
Error: Missing: include/chemistry/qc/cints/grt.h
Error: Missing: include/chemistry/qc/cints/grt_quartet_data.h
Error: Missing: include/chemistry/qc/cints/int1e.h
Error: Missing: include/chemistry/qc/cints/int2e.h
Error: Missing: include/chemistry/qc/cints/linkage.h
Error: Missing: include/chemistry/qc/cints/macros.h
Error: Missing: include/chemistry/qc/cints/obintcints.h
Error: Missing: include/chemistry/qc/cints/primpairs.h
Error: Missing: include/chemistry/qc/cints/shellpairs.h
Error: Missing: include/chemistry/qc/cints/static.h
Error: Missing: include/chemistry/qc/cints/storage.h
Error: Missing: include/chemistry/qc/cints/tbintcints.h
Error: Missing: include/chemistry/qc/cints/tform.h
Error: Missing: include/chemistry/qc/mbptr12/LIBS.h
Error: Missing: include/chemistry/qc/mbptr12/blas.h
Error: Missing: include/chemistry/qc/mbptr12/f77sym.h
Error: Missing: include/chemistry/qc/mbptr12/lapack.h
Error: Missing: include/chemistry/qc/mbptr12/linearr12.h
Error: Missing: include/chemistry/qc/mbptr12/linkage.h
Error: Missing: include/chemistry/qc/mbptr12/mbptr12.h
Error: Missing: include/chemistry/qc/mbptr12/moindexspace.h

Should libr12.h and corresponding libs be installed?

evaleev commented 5 years ago

@yurivict thanks, yes, unfortunately the cmake build of libint1 seems to be heavily tailored for Psi4, i.e. libr12 is not built or installed ... @loriab any thoughts?

loriab commented 5 years ago

Very true, psi4 doesn't take advantage of r12 integrals and so the cmake doesn't build it. But the last time I checked on fedora or ubuntu (don't remember which) other libint deps didn't use it either, so I didn't think it a problem. Didn't realize mpqc was using libint1.

Except for not building libr12 and having one AM option control libint and libderiv (libint – 1), I think psi4 uses an ordinary libint1 package now. We've stopped expecting the headers under a single namespace. Are there other tailorings I've overlooked?

I don't expect it to be too hard to add libr12 to the cmake build by following the patterns of the other libraries. But I'm rather blind to do it without tests or a downstream to consume it that tests the r12 functionality.