Gentoo Portage Overlays - sci-chemistry/gromacs

sci-chemistry/gromacs

The ultimate molecular dynamics simulation package

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https://www.gromacs.org/

gromacs-9999

blas clang clang-cuda cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hdf5 +hwloc lapack mkl mpi nnpot +offensive opencl openmp +python +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon python_single_target_python3_10 python_single_target_python3_11 python_single_target_python3_12

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Browse License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )

Overlay: gentoo

gromacs-2024.9999

blas clang clang-cuda cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon python_single_target_python3_10 python_single_target_python3_11 python_single_target_python3_12

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Browse License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )

Overlay: gentoo

gromacs-2024.3

~amd64 -arm ~arm64 ~riscv ~x86 ~amd64-linux ~x86-linux ~x64-macos

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Browse License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )

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gromacs-2024

~amd64 -arm ~arm64 ~x86 ~amd64-linux ~x86-linux ~x64-macos

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Browse License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )

Overlay: gentoo

gromacs-2023.9999

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Browse License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )

Overlay: gentoo

gromacs-2023.5

~amd64 -arm ~arm64 ~x86 ~amd64-linux ~x86-linux ~x64-macos

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Browse License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )

Overlay: gentoo

gromacs-2022.6

~amd64 -arm ~arm64 ~x86 ~amd64-linux ~x86-linux ~x64-macos

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Browse License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )

Overlay: gentoo

gromacs-2021.7-r1

amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos

X blas cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon python_single_target_python3_10 python_single_target_python3_11 python_single_target_python3_12

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Browse License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )

Overlay: gentoo

gromacs-2020.7-r1

amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos

X blas cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 python_single_target_python3_10 python_single_target_python3_11 python_single_target_python3_12

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Browse License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )

Overlay: gentoo

ChangeLog USE Flags Dependencies Reverse Deps Related Bugs

USE Flags

blas

Global: Adds support for the virtual/blas numerical library

clang

* This flag is undocumented *

clang-cuda

* This flag is undocumented *

cuda

Global: Build CUDA binaries.

+custom-cflags

* This flag is undocumented *

+doc

* This flag is undocumented *

build-manual

* This flag is undocumented *

double-precision

Global: more precise calculations at the expense of speed

Local: More precise calculations at the expense of speed

+fftw

* This flag is undocumented *

+gmxapi

* This flag is undocumented *

+gmxapi-legacy

* This flag is undocumented *

+hdf5

* This flag is undocumented *

+hwloc

* This flag is undocumented *

lapack

Global: Adds support for the virtual/lapack numerical library

mkl

Global: Install the Intel Math Kernel Library

mpi

Global: Adds MPI (Message Passing Interface) layer to the apps that support it

nnpot

* This flag is undocumented *

+offensive

* This flag is undocumented *

opencl

Global: Build OpenCL binaries.

openmp

Global: Build support for the OpenMP (support parallel computing), requires >=sys-devel/gcc-4.2 built with USE="openmp"

+python

* This flag is undocumented *

+single-precision

* This flag is undocumented *

test

Global: Workaround to pull in packages needed to run with FEATURES=test. Portage-2.1.2 handles this internally, so don't set it in make.conf/package.use anymore

+threads

* This flag is undocumented *

+tng

* This flag is undocumented *

cpu_flags_x86_sse2

* This flag is undocumented *

cpu_flags_x86_sse4_1

* This flag is undocumented *

cpu_flags_x86_fma4

* This flag is undocumented *

cpu_flags_x86_avx

* This flag is undocumented *

cpu_flags_x86_avx2

* This flag is undocumented *

cpu_flags_x86_avx512f

* This flag is undocumented *

cpu_flags_arm_neon

* This flag is undocumented *

python_single_target_python3_10

* This flag is undocumented *

python_single_target_python3_11

* This flag is undocumented *

python_single_target_python3_12

* This flag is undocumented *

Global: Adds support for X11

+lmfit

* This flag is undocumented *