BSD Portsscience/simint 0.8 FreeBSD
Obara-Saika (OS) method of calculating electron repulsion integrals
- System
- FreeBSD
- Repository
- FreeBSD ports
- Maintainer
- [email protected]
- Last update
- Commit
365efad1d0- License
- BSD3CLAUSE
- Categories
- science
- Package size
- 3672.5 KiB, 17562.2 KiB installed
Description
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.
In the other systems
| System | Port | Version |
|---|---|---|
| FreeBSD | science/simint | 0.8 |
| DragonFly | science/simint | 0.8 |
Install
Binary package:
pkg install simintFrom the ports tree:
cd /usr/ports/science/simint/ && make install cleanTo depend on this port in another port's Makefile:
RUN_DEPENDS= simint>0:science/simint
LIB_DEPENDS= libsimint.so:science/simintPackages
The version each package repository carries. “-” means the repository builds no package of it, “n/a” that there is no such repository.
| Repository | aarch64 | amd64 | armv6 | armv7 | i386 |
|---|---|---|---|---|---|
| FreeBSD:14:latest | 0.8 | 0.8 | 0.8 | 0.8 | 0.8 |
| FreeBSD:14:quarterly | 0.8 | 0.8 | n/a | 0.8 | 0.8 |
| FreeBSD:15:latest | 0.8 | 0.8 | n/a | 0.8 | 0.8 |
| FreeBSD:15:quarterly | 0.8 | 0.8 | n/a | n/a | n/a |
| FreeBSD:16:latest | 0.8 | 0.8 | n/a | n/a | n/a |
| FreeBSD:16:quarterly | n/a | n/a | n/a | n/a | n/a |
Dependencies
The Makefile names none itself; they come from USES and USE_*.
The full lists below include those, and their dependencies in turn.
Build dependencies 15
No port depends on this one.
Configuration
Options name: science_simint
| Option | Default | Description |
|---|---|---|
| AVX | off | Intel CPUs with AVX support (Sandy/Ivy Bridge, Haswell) |
| AVXFMA | off | Intel CPUs with AVX and FMA support (Haswell) |
| MICAVX512/:C/^[a-z].*//} | off | |
| SCALAR | off | Unvectorized: no SIMD acceleration |
- USES
- cmake tar:bz2
- Service scripts
- none
Files
pkg-plist 36
- include/simint/boys/boys.h
- include/simint/boys/boys_long.h
- include/simint/boys/boys_longfac.h
- include/simint/boys/boys_shortgrid.h
- include/simint/boys/boys_taylor.h
- include/simint/constants.h
- include/simint/cpp_restrict.hpp
- include/simint/osoei/osoei.h
- include/simint/ostei/gen/hrr_generated.h
- include/simint/ostei/gen/ostei_deriv1_generated.h
- include/simint/ostei/gen/ostei_generated.h
- include/simint/ostei/gen/vrr_generated.h
- include/simint/ostei/ostei.h
- include/simint/ostei/ostei_config.h
- include/simint/ostei/ostei_general.h
- include/simint/ostei/ostei_init.h
- include/simint/ostei/recur_lookup.h
- include/simint/recur_lookup.h
- include/simint/shell/shell.h
- include/simint/shell/shell_constants.h
- include/simint/shell/shell_screen.h
- include/simint/simint.h
- include/simint/simint_eri.h
- include/simint/simint_init.h
- include/simint/simint_oneelectron.h
- include/simint/vectorization/intrinsics_avx.h
- include/simint/vectorization/intrinsics_avx512.h
- include/simint/vectorization/intrinsics_scalar.h
- include/simint/vectorization/intrinsics_sse.h
- include/simint/vectorization/vector_config.h
- include/simint/vectorization/vectorization.h
- lib/libsimint.so
- share/cmake/simint/simintConfig.cmake
- share/cmake/simint/simintConfigVersion.cmake
- share/cmake/simint/simintTargets-.cmake
- share/cmake/simint/simintTargets.cmake
distinfo 1
| File | Size | SHA256 |
|---|---|---|
| simint-v0.8.tar.bz2 | 2.779894e+06 | 43cfde26a86d9ce5b05fad7ee35fc2d8b35c1bf3ca1b2e1fcb3396b57e6ac199 |
Master sites 1
- http://www.bennyp.org/research/simint/download/