diff options
| author | a.kudelin | 2019-04-29 21:07:27 +0300 |
|---|---|---|
| committer | a.kudelin | 2019-04-29 21:12:05 +0300 |
| commit | b90b1ed4314605a10cbf19be73a652d20e9d569c (patch) | |
| tree | 5bc3b43f44f55d211acbf18840a355e883f6359e /.SRCINFO | |
| parent | 1e7710db90153c60362461c1baa39826da8c0fad (diff) | |
| download | aur-b90b1ed4314605a10cbf19be73a652d20e9d569c.tar.gz | |
Added MPI support and regtesting
Diffstat (limited to '.SRCINFO')
| -rw-r--r-- | .SRCINFO | 27 |
1 files changed, 15 insertions, 12 deletions
@@ -1,7 +1,7 @@ pkgbase = cp2k - pkgdesc = A quantum chemistry and solid state physics software package for atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. + pkgdesc = A quantum chemistry and solid state physics software package pkgver = 6.1.0 - pkgrel = 2 + pkgrel = 3 url = https://www.cp2k.org arch = x86_64 license = GPL2 @@ -9,25 +9,28 @@ pkgbase = cp2k makedepends = gcc-fortran makedepends = python2 makedepends = make + makedepends = sed depends = lapack depends = blas depends = fftw depends = gcc-libs depends = glibc + depends = cp2k-data + depends = openmpi + depends = scalapack depends = libxc>=4.0.4 depends = libint>=1.1.4 optdepends = cuda: GPU calculations support - optdepends = plumed: enhanced sampling support + optdepends = plumed-mpi: enhanced sampling support source = https://github.com/cp2k/cp2k/archive/v6.1.0.tar.gz - source = basic.ssmp - source = basic_cuda.ssmp - source = basic_plumed.ssmp - source = basic_cuda_plumed.ssmp - sha256sums = d7dd5f164e1e51d2dcb8c7d927b99f6ac1d0f8de4a665bd9daee1a14864c30ae - sha256sums = dd91990853df6aa45719c6b991db19beb1a8dce556a25149e90bb562e7ba9ff9 - sha256sums = 961ff801e2f4de80faffb84b6c46a457f2c149f32d88daeda5afd992841741b0 - sha256sums = c30512606e0d3857cba7f29febebfc71ea6e658b56784ab5befb2aaeb2dfb006 - sha256sums = 39e3ef335cf51d4cfe436bd4cb1d21a4b9b33af3718bcaf737fbf307c85945fb + source = basic.psmp + source = cuda_plumed.psmp + source = cuda.psmp + source = plumed.psmp + sha256sums = f11714771bf7abf162559e7a7d0c9bb8d3bca7286e3381d2d0a586d51af316bb + sha256sums = 1c7ec39e9c6f8499ae52352a77dee36b7acd71aa9d5db6cfc7ecb4c430e410b6 + sha256sums = c44269f40c73f15061fd855412507b8d7c0b158ffb3ba6b9d498f67b68756e0c + sha256sums = e1310d0afecbaed27fb44ebd15000f1fd43ff1955241c2d21e7ed86a2c582541 pkgname = cp2k |