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Port details
simint Obara-Saika (OS) method of calculating electron repulsion integrals
0.8 science on this many watch lists=0 search for ports that depend on this port Find issues related to this port Report an issue related to this port
Maintainer: yuri@FreeBSD.org search for ports maintained by this maintainer
Port Added: 08 Oct 2018 07:53:03
License: BSD3CLAUSE
Simint is a vectorized implementation of the Obara-Saika (OS) method of
calculating electron repulsion integrals. Speedup is gained by vectorizing
the primitive loop of the OS algorithm, with additional vectorization and
optimizations left to the compiler.

Simint is intended to be used for quantum chemistry computations.

WWW: http://www.bennyp.org/research/simint/
SVNWeb : Homepage : PortsMon
    Pseudo-pkg-plist information, but much better, from make generate-plist
    Expand this list (41 items)
  1. /usr/local/share/licenses/simint-0.8/catalog.mk
  2. /usr/local/share/licenses/simint-0.8/LICENSE
  3. /usr/local/share/licenses/simint-0.8/BSD3CLAUSE
  4. include/simint/boys/boys.h
  5. include/simint/boys/boys_long.h
  6. include/simint/boys/boys_longfac.h
  7. include/simint/boys/boys_shortgrid.h
  8. include/simint/boys/boys_taylor.h
  9. include/simint/constants.h
  10. include/simint/cpp_restrict.hpp
  11. include/simint/osoei/osoei.h
  12. include/simint/ostei/gen/hrr_generated.h
  13. include/simint/ostei/gen/ostei_deriv1_generated.h
  14. include/simint/ostei/gen/ostei_generated.h
  15. include/simint/ostei/gen/vrr_generated.h
  16. include/simint/ostei/ostei.h
  17. include/simint/ostei/ostei_config.h
  18. include/simint/ostei/ostei_general.h
  19. include/simint/ostei/ostei_init.h
  20. include/simint/ostei/recur_lookup.h
  21. include/simint/recur_lookup.h
  22. include/simint/shell/shell.h
  23. include/simint/shell/shell_constants.h
  24. include/simint/shell/shell_screen.h
  25. include/simint/simint.h
  26. include/simint/simint_eri.h
  27. include/simint/simint_init.h
  28. include/simint/simint_oneelectron.h
  29. include/simint/vectorization/intrinsics_avx.h
  30. include/simint/vectorization/intrinsics_avx512.h
  31. include/simint/vectorization/intrinsics_scalar.h
  32. include/simint/vectorization/intrinsics_sse.h
  33. include/simint/vectorization/vector_config.h
  34. include/simint/vectorization/vectorization.h
  35. lib/libsimint.so
  36. share/cmake/simint/simintConfig.cmake
  37. share/cmake/simint/simintConfigVersion.cmake
  38. share/cmake/simint/simintTargets-release.cmake
  39. share/cmake/simint/simintTargets.cmake
  40. @postexec /usr/sbin/service ldconfig restart > /dev/null
  41. @postunexec /usr/sbin/service ldconfig restart > /dev/null
  42. Collapse this list.

To install the port: cd /usr/ports/science/simint/ && make install clean
To add the package: pkg install simint

PKGNAME: simint

distinfo:

TIMESTAMP = 1539225341
SHA256 (simint-v0.8.tar.bz2) = 43cfde26a86d9ce5b05fad7ee35fc2d8b35c1bf3ca1b2e1fcb3396b57e6ac199
SIZE (simint-v0.8.tar.bz2) = 2779894


NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.

Build dependencies:
  1. cmake : devel/cmake
  2. ninja : devel/ninja
There are no ports dependent upon this port

Configuration Options
===> The following configuration options are available for simint-0.8:
====> Vector SIMD optimization: you have to select exactly one of them
     SCALAR=off: Unvectorized: no SIMD acceleration
     SSE3=on: Intel CPUs with SSSE3 support
     AVX=off: Intel CPUs with AVX support (Sandy/Ivy Bridge, Haswell)
     AVXFMA=off: Intel CPUs with AVX and FMA support (Haswell)
     MICAVX512=off: Intel KNL (experimental)
===> Use 'make config' to modify these settings

USES:
cmake:outsource tar:bz2

Master Sites:
  1. http://www.bennyp.org/research/simint/download/

Number of commits found: 2

Commit History - (may be incomplete: see SVNWeb link above for full details)
DateByDescription
11 Oct 2018 03:21:02
Original commit files touched by this commit  0.8
Revision:481782
yuri search for other commits by this committer
science/simint: Update 0.7 -> 0.8

Reported by:	portscout
08 Oct 2018 07:52:50
Original commit files touched by this commit  0.7
Revision:481519
yuri search for other commits by this committer
New port: science/simint: Obara-Saika (OS) method of calculating electron
repulsion integrals

Number of commits found: 2

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