diff options
Diffstat (limited to 'PKGBUILD')
| -rw-r--r-- | PKGBUILD | 30 |
1 files changed, 13 insertions, 17 deletions
@@ -2,16 +2,15 @@ pkgname=pmemd pkgver=20 -_toolsver=20 -_gccver=9.3.0 -pkgrel=6 +_toolsver=21 +pkgrel=7 pkgdesc="PMEMD module of AMBER software package" url="http://ambermd.org/" license=(custom) arch=(x86_64) depends=(ambertools) -makedepends=('cmake>=3.8.1' make gcc9 flex bison patch tcsh imake openmpi-gcc9 'cuda>=10.1') -optdepends=('openmpi-gcc9: MPI support' +makedepends=('cmake>=3.10' make gcc flex bison patch tcsh imake openmpi 'cuda>=11.1') +optdepends=('openmpi: MPI support' 'cuda: GPU acceleration support' 'plumed: metadynamics support' 'plumed-mpi: metadynamics support with MPI' @@ -25,22 +24,19 @@ source=("local://AmberTools${_toolsver}.tar.bz2" "pmemd" "pmemd.MPI" "pmemd.cuda" - "pmemd.cuda.MPI" - "cuda-11.1.patch") -sha256sums=('b1e1f8f277c54e88abc9f590e788bbb2f7a49bcff5e8d8a6eacfaf332a4890f9' + "pmemd.cuda.MPI") +sha256sums=('f55fa930598d5a8e9749e8a22d1f25cab7fcf911d98570e35365dd7f262aaafd' 'a4c53639441c8cc85adee397933d07856cc4a723c82c6bea585cd76c197ead75' - '8bd1f818e0b55e866b906ecd497831f674b9a7b995c85899f6c4adc77a908f51' - 'd454d03f3c88efe231a2282758c0e6b655396d00af40fd4b3ecfb1d8641009b7' - '2a4a139923fcecbe319ae6728a860e8e64835c1dd2d9e626eb5125116a0d790c' - 'df8b260dc4782a0fd0935ba1fdec8eb013b17c1082cfecff60e933a38a38d5a0' - 'b666b2f186c5fd40b0be71a52b854060deea690205dbca24606c13c97cbf07de') + '2c954683c1176f49f29c4899208ef3ae7ec4b050dd1f891c71998f4f27b1cd5a' + '41f59ec0c13cdda7584f351d83d2238060cf22b95fb53ea476152664116bfcae' + '11f0225dd52ebfa214cc88ac34a2e037924551e2c1f715876b167e2782c187d8' + '8cbdffefa5ac731283d10d9b1daa32d2e20ffe4c5aec34525042c36f664cf766') prepare() { cd ${srcdir}/amber${pkgver}_src + # apply updates manually ./update_amber --update - - patch -Np0 -i "${srcdir}/cuda-11.1.patch" } build() { @@ -48,10 +44,10 @@ build() { export AMBER_PREFIX="${srcdir}" - CC=gcc-9 CXX=g++-9 FC=gfortran-9 cmake $AMBER_PREFIX/amber${pkgver}_src \ + cmake $AMBER_PREFIX/amber${pkgver}_src \ -DCMAKE_INSTALL_PREFIX=/opt/amber \ -DCHECK_UPDATES=FALSE \ - -DCOMPILER=MANUAL \ + -DCOMPILER=GNU \ -DMPI=TRUE -DCUDA=TRUE \ -DOPENMP=TRUE \ -DINSTALL_TESTS=FALSE \ |