zhangyiss/spack
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

votca: fix git url and allow build without xtp parts (#29056)

Browse Source 
* votca: fix git url
* Votca: add xtp variant
This commit is contained in:
Christoph Junghans 2022-02-21 10:23:00 -07:00 committed by GitHub
parent 275608e2f2
commit 9173fd7c61
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
1 changed files with 11 additions and 7 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

18
var/spack/repos/builtin/packages/votca/package.py
View File

@ -15,7 +15,7 @@ class Votca(CMakePackage):
""" """
homepage = "https://www.votca.org" homepage = "https://www.votca.org"
url = "https://github.com/votca/votca/tarball/v2022-rc.1" url = "https://github.com/votca/votca/tarball/v2022-rc.1"
git = "https://github.com/votca/xtp.git" git = "https://github.com/votca/votca.git"
maintainers = ['junghans'] maintainers = ['junghans']
version('master', branch='master') version('master', branch='master')
@ -24,6 +24,7 @@ class Votca(CMakePackage):
variant('mkl', default=False, description='Build with MKL support') variant('mkl', default=False, description='Build with MKL support')
variant('new-gmx', default=False, description='Build against gromacs>2019 - no tabulated kernels') variant('new-gmx', default=False, description='Build against gromacs>2019 - no tabulated kernels')
variant('xtp', default=True, description='Build xtp parts of votca')
conflicts('votca-tools') conflicts('votca-tools')
conflicts('votca-csg') conflicts('votca-csg')
conflicts('votca-xtp') conflicts('votca-xtp')
@ -34,14 +35,17 @@ class Votca(CMakePackage):
depends_on("eigen@3.3:") depends_on("eigen@3.3:")
depends_on("boost") depends_on("boost")
depends_on('mkl', when='+mkl') depends_on('mkl', when='+mkl')
depends_on("libxc")
depends_on("hdf5+cxx~mpi") depends_on("hdf5+cxx~mpi")
depends_on("libint@2.6.0:")
depends_on("libecpint")
depends_on("py-h5py")
depends_on("py-lxml")
depends_on("gromacs~mpi@5.1:") depends_on("gromacs~mpi@5.1:")
depends_on("gromacs~mpi@5.1:2019", when="~new-gmx") depends_on("gromacs~mpi@5.1:2019", when="~new-gmx")
with when('+xtp'):
depends_on("libxc")
depends_on("libint@2.6.0:")
depends_on("libecpint")
depends_on("py-h5py")
depends_on("py-lxml")
depends_on('lammps', type='test') depends_on('lammps', type='test')
depends_on('py-espresso', type='test') depends_on('py-espresso', type='test')
depends_on('py-pytest', type='test') depends_on('py-pytest', type='test')
@ -49,7 +53,7 @@ class Votca(CMakePackage):
def cmake_args(self): def cmake_args(self):
args = [ args = [
'-DINSTALL_RC_FILES=OFF', '-DINSTALL_RC_FILES=OFF',
'-DBUILD_XTP=ON', self.define_from_variant('BUILD_XTP', 'xtp'),
'-DBUILD_CSGAPPS=ON', '-DBUILD_CSGAPPS=ON',
] ]