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EBRAINS RI
Tech Hub
Platform
EBRAINS Software Distribution
ebrains-spack-builds
Commits
8bc53eb2
Commit
8bc53eb2
authored
2 years ago
by
Lorenz Thielbeer
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sda now compiles with gcc10
parent
029c302d
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3 merge requests
!109
create new experimental release
,
!108
create new experimental release
,
!81
Introduction of apbs, py-pdb2pqr and sda
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packages/sda/package.py
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8bc53eb2
# Copyright 2013-2022 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
from
spack
import
*
class
Sda
(
MakefilePackage
):
"""
SDA 7 can be used to carry out Brownian dynamics simulations of the diffusional association
in a continuum aqueous solvent of two solute molecules, e.g. proteins, or of a solute
molecule to an inorganic surface. SDA 7 can also be used to simulate the diffusion of
multiple proteins, in dilute or concentrated solutions, e.g., to study the effects of
macromolecular crowding.
"""
# Url for the package's homepage.
homepage
=
"
https://mcm.h-its.org/sda/doc/doc_sda7/doc/doc_sda7/index.html
"
url
=
"
https://mcm.h-its.org/wiki/lib/exe/fetch.php?media=googlecolab:sda-7.3.3d.tgz
"
# A list of GitHub accounts to notify when the package is updated.
maintainers
=
[
'
richtesn
'
,
'
thielblz
'
]
# Versions and checksums.
version
(
'
7.3.3d
'
,
sha256
=
'
295ca0142532759a43375422a4ebc050e15b1c248e45493f5864765a9fe8076f
'
)
# Dependencies.
depends_on
(
'
gcc@9.4.0:
'
)
depends_on
(
'
python@3.8:
'
,
type
=
(
'
build
'
,
'
run
'
))
conflicts
(
'
%intel
'
)
build_directory
=
'
src
'
build_jobs
=
1
def
edit
(
self
,
spec
,
prefix
):
makefile
=
FileFilter
(
'
src/Makefile
'
)
makefile
.
filter
(
r
'
gfortran
'
,
spack_fc
)
makefile
.
filter
(
r
'
^\s*FC\s*=.*
'
,
'
FC =
'
+
spack_fc
)
makefile
.
filter
(
r
'
^\s*CC_plus\s*=.*
'
,
'
CXX =
'
+
spack_cxx
)
makefile
.
filter
(
r
'
\${CC_plus}
'
,
'
${CXX}
'
)
makefile
.
filter
(
r
'
^\s*CC_moins\s*=.*
'
,
'
CC =
'
+
spack_cc
)
makefile
.
filter
(
r
'
\${CC_moins}
'
,
'
${CC}
'
)
@property
def
install_targets
(
self
):
<<<<<<<
HEAD
build_directory
=
'
sda_flex-7.3.3d/src/
'
=======
build_directory
=
'
sda_flex-7.3.3c/src/
'
>>>>>>>
0297e2477
c83d95fca5463162fdda75addf16a62
targets
=
[
'
init libsda sda_flex tools auxi clust test_module
'
]
return
[
'
prefix={0}
'
.
format
(
self
.
prefix
),
'
install
'
]
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