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eic_tools
Spack
Commits
f343d6fc
Commit
f343d6fc
authored
6 years ago
by
Tiziano Müller
Committed by
Peter Scheibel
6 years ago
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packages/cp2k: add support for sirius
parent
844a9936
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var/spack/repos/builtin/packages/cp2k/package.py
+27
-1
27 additions, 1 deletion
var/spack/repos/builtin/packages/cp2k/package.py
with
27 additions
and
1 deletion
var/spack/repos/builtin/packages/cp2k/package.py
+
27
−
1
View file @
f343d6fc
...
...
@@ -40,6 +40,9 @@ class Cp2k(MakefilePackage):
'
for density matrix evaluation
'
))
variant
(
'
elpa
'
,
default
=
False
,
description
=
'
Enable optimised diagonalisation routines from ELPA
'
)
variant
(
'
sirius
'
,
default
=
False
,
description
=
(
'
Enable planewave electronic structure
'
'
calculations via SIRIUS
'
))
depends_on
(
'
python
'
,
type
=
'
build
'
)
...
...
@@ -79,9 +82,19 @@ class Cp2k(MakefilePackage):
depends_on
(
'
pexsi+fortran@0.9.0:0.9.999
'
,
when
=
'
+pexsi@:4.999
'
)
depends_on
(
'
pexsi+fortran@0.10.0:
'
,
when
=
'
+pexsi@5.0:
'
)
# PEXSI and ELPA need MPI in CP2K
# only OpenMP should be consistenly used, all other common things
# like ELPA, SCALAPACK are independent and Spack will ensure that
# a consistent/compat. combination is pulled in to the dependency graph.
depends_on
(
'
sirius+fortran+vdwxc+shared+openmp
'
,
when
=
'
+sirius+openmp
'
)
depends_on
(
'
sirius+fortran+vdwxc+shared~openmp
'
,
when
=
'
+sirius~openmp
'
)
# to get JSON-based UPF format support used in combination with SIRIUS
depends_on
(
'
json-fortran
'
,
when
=
'
+sirius
'
)
# PEXSI, ELPA and SIRIUS need MPI in CP2K
conflicts
(
'
~mpi
'
,
'
+pexsi
'
)
conflicts
(
'
~mpi
'
,
'
+elpa
'
)
conflicts
(
'
~mpi
'
,
'
+sirius
'
)
conflicts
(
'
+sirius
'
,
'
@:6.999
'
)
# sirius support was introduced in 7+
# Apparently cp2k@4.1 needs an "experimental" version of libwannier.a
# which is only available contacting the developer directly. See INSTALL
...
...
@@ -291,6 +304,19 @@ def edit(self, spec, prefix):
int
(
elpa
.
version
[
1
])))
fcflags
.
append
(
'
-I
'
+
os
.
path
.
join
(
elpa_base_path
,
'
elpa
'
))
if
self
.
spec
.
satisfies
(
'
+sirius
'
):
sirius
=
spec
[
'
sirius
'
]
cppflags
.
append
(
'
-D__SIRIUS
'
)
fcflags
+=
[
'
-I{0}
'
.
format
(
os
.
path
.
join
(
sirius
.
prefix
,
'
fortran
'
))]
libs
+=
[
os
.
path
.
join
(
sirius
.
libs
.
directories
[
0
],
'
libsirius_f.{0}
'
.
format
(
dso_suffix
))
]
cppflags
.
append
(
'
-D__JSON
'
)
fcflags
+=
[
'
$(shell pkg-config --cflags json-fortran)
'
]
libs
+=
[
'
$(shell pkg-config --libs json-fortran)
'
]
if
'
smm=libsmm
'
in
spec
:
lib_dir
=
os
.
path
.
join
(
'
lib
'
,
self
.
makefile_architecture
,
self
.
makefile_version
...
...
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