Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Add easyconfig CP2K-2023.1-foss-2023b.eb #21974

Open
wants to merge 6 commits into
base: develop
Choose a base branch
from
Open

Add easyconfig CP2K-2023.1-foss-2023b.eb #21974

wants to merge 6 commits into from
+156 −1

Conversation

julianmorillo
Copy link
Contributor

No description provided.

@julianmorillo julianmorillo changed the title Add easyconfig CP2K Add easyconfig CP2K-2023.1-foss-2023b.eb Dec 4, 2024
@github-actions github-actions bot added the update label Dec 4, 2024
@github-actions GitHub Actions
Copy link

github-actions bot commented Dec 4, 2024 •
edited
Loading

Updated software CP2K-2023.1-foss-2023b.eb

Diff against CP2K-2023.1-foss-2023a.eb

easybuild/easyconfigs/c/CP2K/CP2K-2023.1-foss-2023a.eb

diff --git a/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-foss-2023a.eb b/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-foss-2023b.eb
index d9ace4b896..1d9c031b85 100644
--- a/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-foss-2023a.eb
+++ b/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-foss-2023b.eb
@@ -10,7 +10,7 @@ description = """CP2K is a freely available (GPL) program, written in Fortran 95
  methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and
  classical pair and many-body potentials. """
 
-toolchain = {'name': 'foss', 'version': '2023a'}
+toolchain = {'name': 'foss', 'version': '2023b'}
 toolchainopts = {'pic': True, 'openmp': True}
 
 source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s/']
@@ -27,7 +27,7 @@ dependencies = [
     ('libxc', '6.2.2'),
     ('libvori', '220621'),
     ('FFTW', '3.3.10'),
-    ('PLUMED', '2.9.0'),
+    ('PLUMED', '2.9.2'),
 ]
 if ARCH == 'x86_64':
     # LIBXSMM is not supported supported on ARM with GCC 12.2.0 and 12.3.0
Diff against CP2K-2023.1-foss-2022b.eb

easybuild/easyconfigs/c/CP2K/CP2K-2023.1-foss-2022b.eb

diff --git a/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-foss-2022b.eb b/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-foss-2023b.eb
index 267e5d1b63..1d9c031b85 100644
--- a/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-foss-2022b.eb
+++ b/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-foss-2023b.eb
@@ -10,7 +10,7 @@ description = """CP2K is a freely available (GPL) program, written in Fortran 95
  methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and
  classical pair and many-body potentials. """
 
-toolchain = {'name': 'foss', 'version': '2022b'}
+toolchain = {'name': 'foss', 'version': '2023b'}
 toolchainopts = {'pic': True, 'openmp': True}
 
 source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s/']
@@ -24,12 +24,17 @@ builddependencies = [
 
 dependencies = [
     ('Libint', '2.7.2', '-lmax-6-cp2k'),
-    ('libxc', '6.1.0'),
-    ('libxsmm', '1.17'),
+    ('libxc', '6.2.2'),
     ('libvori', '220621'),
     ('FFTW', '3.3.10'),
-    ('PLUMED', '2.9.0'),
+    ('PLUMED', '2.9.2'),
 ]
+if ARCH == 'x86_64':
+    # LIBXSMM is not supported supported on ARM with GCC 12.2.0 and 12.3.0
+    # see https://www.cp2k.org/dev:compiler_support
+    dependencies += [
+        ('libxsmm', '1.17'),
+    ]
 
 type = 'psmp'
Diff against CP2K-9.1-foss-2022a.eb

easybuild/easyconfigs/c/CP2K/CP2K-9.1-foss-2022a.eb

diff --git a/easybuild/easyconfigs/c/CP2K/CP2K-9.1-foss-2022a.eb b/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-foss-2023b.eb
index 3b1db6bf10..1d9c031b85 100644
--- a/easybuild/easyconfigs/c/CP2K/CP2K-9.1-foss-2022a.eb
+++ b/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-foss-2023b.eb
@@ -2,7 +2,7 @@
 # Author:    Robert Mijakovic <[email protected]>
 ##
 name = 'CP2K'
-version = '9.1'
+version = '2023.1'
 
 homepage = 'https://www.cp2k.org/'
 description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
@@ -10,26 +10,31 @@ description = """CP2K is a freely available (GPL) program, written in Fortran 95
  methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and
  classical pair and many-body potentials. """
 
-toolchain = {'name': 'foss', 'version': '2022a'}
+toolchain = {'name': 'foss', 'version': '2023b'}
 toolchainopts = {'pic': True, 'openmp': True}
 
-source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s.0/']
+source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s/']
 sources = [SOURCELOWER_TAR_BZ2]
-checksums = ['fedb4c684a98ad857cd49b69a3ae51a73f85a9c36e9cb63e3b02320c74454ce6']
+checksums = ['dff343b4a80c3a79363b805429bdb3320d3e1db48e0ff7d20a3dfd1c946a51ce']
+
+builddependencies = [
+    ('flex', '2.6.4'),
+    ('Bison', '3.8.2'),
+]
 
 dependencies = [
     ('Libint', '2.7.2', '-lmax-6-cp2k'),
-    ('libxc', '5.2.3'),
-    ('libxsmm', '1.17'),
+    ('libxc', '6.2.2'),
     ('libvori', '220621'),
     ('FFTW', '3.3.10'),
-    ('PLUMED', '2.8.1'),
-]
-
-builddependencies = [
-    ('flex', '2.6.4'),
-    ('Bison', '3.8.2'),
+    ('PLUMED', '2.9.2'),
 ]
+if ARCH == 'x86_64':
+    # LIBXSMM is not supported supported on ARM with GCC 12.2.0 and 12.3.0
+    # see https://www.cp2k.org/dev:compiler_support
+    dependencies += [
+        ('libxsmm', '1.17'),
+    ]
 
 type = 'psmp'

Updated software Libint-2.7.2-GCC-13.2.0-lmax-6-cp2k.eb

Diff against Libint-2.7.2-GCC-12.3.0-lmax-6-cp2k.eb

easybuild/easyconfigs/l/Libint/Libint-2.7.2-GCC-12.3.0-lmax-6-cp2k.eb

diff --git a/easybuild/easyconfigs/l/Libint/Libint-2.7.2-GCC-12.3.0-lmax-6-cp2k.eb b/easybuild/easyconfigs/l/Libint/Libint-2.7.2-GCC-13.2.0-lmax-6-cp2k.eb
index df4157f143..5aab71a502 100644
--- a/easybuild/easyconfigs/l/Libint/Libint-2.7.2-GCC-12.3.0-lmax-6-cp2k.eb
+++ b/easybuild/easyconfigs/l/Libint/Libint-2.7.2-GCC-13.2.0-lmax-6-cp2k.eb
@@ -12,7 +12,7 @@ homepage = 'https://github.com/evaleev/libint'
 description = """Libint library is used to evaluate the traditional (electron repulsion) and certain novel two-body
  matrix elements (integrals) over Cartesian Gaussian functions used in modern atomic and molecular theory."""
 
-toolchain = {'name': 'GCC', 'version': '12.3.0'}
+toolchain = {'name': 'GCC', 'version': '13.2.0'}
 toolchainopts = {'pic': True, 'cstd': 'c++11'}
 
 source_urls = ['https://github.com/evaleev/libint/archive']
@@ -32,11 +32,11 @@ checksums = [
 
 builddependencies = [
     ('Autotools', '20220317'),
-    ('GMP', '6.2.1'),
-    ('Boost', '1.82.0'),
+    ('GMP', '6.3.0'),
+    ('Boost', '1.83.0'),
     ('Eigen', '3.4.0'),
-    ('Python', '3.11.3'),
-    ('CMake', '3.26.3'),
+    ('Python', '3.11.5'),
+    ('CMake', '3.27.6'),
 ]
 
 # configure options as required by CP2K,
Diff against Libint-2.7.2-GCC-12.2.0-lmax-6-cp2k.eb

easybuild/easyconfigs/l/Libint/Libint-2.7.2-GCC-12.2.0-lmax-6-cp2k.eb

diff --git a/easybuild/easyconfigs/l/Libint/Libint-2.7.2-GCC-12.2.0-lmax-6-cp2k.eb b/easybuild/easyconfigs/l/Libint/Libint-2.7.2-GCC-13.2.0-lmax-6-cp2k.eb
index cc27408e81..5aab71a502 100644
--- a/easybuild/easyconfigs/l/Libint/Libint-2.7.2-GCC-12.2.0-lmax-6-cp2k.eb
+++ b/easybuild/easyconfigs/l/Libint/Libint-2.7.2-GCC-13.2.0-lmax-6-cp2k.eb
@@ -12,7 +12,7 @@ homepage = 'https://github.com/evaleev/libint'
 description = """Libint library is used to evaluate the traditional (electron repulsion) and certain novel two-body
  matrix elements (integrals) over Cartesian Gaussian functions used in modern atomic and molecular theory."""
 
-toolchain = {'name': 'GCC', 'version': '12.2.0'}
+toolchain = {'name': 'GCC', 'version': '13.2.0'}
 toolchainopts = {'pic': True, 'cstd': 'c++11'}
 
 source_urls = ['https://github.com/evaleev/libint/archive']
@@ -32,11 +32,11 @@ checksums = [
 
 builddependencies = [
     ('Autotools', '20220317'),
-    ('GMP', '6.2.1'),
-    ('Boost', '1.81.0'),
+    ('GMP', '6.3.0'),
+    ('Boost', '1.83.0'),
     ('Eigen', '3.4.0'),
-    ('Python', '3.10.8'),
-    ('CMake', '3.24.3'),
+    ('Python', '3.11.5'),
+    ('CMake', '3.27.6'),
 ]
 
 # configure options as required by CP2K,
Diff against Libint-2.7.2-GCC-11.3.0-lmax-6-cp2k.eb

easybuild/easyconfigs/l/Libint/Libint-2.7.2-GCC-11.3.0-lmax-6-cp2k.eb

diff --git a/easybuild/easyconfigs/l/Libint/Libint-2.7.2-GCC-11.3.0-lmax-6-cp2k.eb b/easybuild/easyconfigs/l/Libint/Libint-2.7.2-GCC-13.2.0-lmax-6-cp2k.eb
index 4a56e59976..5aab71a502 100644
--- a/easybuild/easyconfigs/l/Libint/Libint-2.7.2-GCC-11.3.0-lmax-6-cp2k.eb
+++ b/easybuild/easyconfigs/l/Libint/Libint-2.7.2-GCC-13.2.0-lmax-6-cp2k.eb
@@ -12,7 +12,7 @@ homepage = 'https://github.com/evaleev/libint'
 description = """Libint library is used to evaluate the traditional (electron repulsion) and certain novel two-body
  matrix elements (integrals) over Cartesian Gaussian functions used in modern atomic and molecular theory."""
 
-toolchain = {'name': 'GCC', 'version': '11.3.0'}
+toolchain = {'name': 'GCC', 'version': '13.2.0'}
 toolchainopts = {'pic': True, 'cstd': 'c++11'}
 
 source_urls = ['https://github.com/evaleev/libint/archive']
@@ -32,11 +32,11 @@ checksums = [
 
 builddependencies = [
     ('Autotools', '20220317'),
-    ('GMP', '6.2.1'),
-    ('Boost', '1.79.0'),
+    ('GMP', '6.3.0'),
+    ('Boost', '1.83.0'),
     ('Eigen', '3.4.0'),
-    ('Python', '3.10.4'),
-    ('CMake', '3.23.1'),
+    ('Python', '3.11.5'),
+    ('CMake', '3.27.6'),
 ]
 
 # configure options as required by CP2K,

Updated software libvori-220621-GCCcore-13.2.0.eb

Diff against libvori-220621-GCCcore-12.3.0.eb

easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-12.3.0.eb

diff --git a/easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-12.3.0.eb b/easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-13.2.0.eb
index b718508088..407b52d6df 100644
--- a/easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-12.3.0.eb
+++ b/easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-13.2.0.eb
@@ -8,14 +8,14 @@ description = """C++ library implementing the Voronoi integration as well as the
 file format. The present version of libvori is a very early development
 version, which is hard-coded to work with the CP2k program package."""
 
-toolchain = {'name': 'GCCcore', 'version': '12.3.0'}
+toolchain = {'name': 'GCCcore', 'version': '13.2.0'}
 
 source_urls = ['https://brehm-research.de/files/']
 sources = [SOURCE_TAR_GZ]
 checksums = ['1cfa98c564814bddacf1c0e7f11582137d758668f6307e6eb392c72317984c14']
 
 builddependencies = [
-    ('CMake', '3.26.3'),
+    ('CMake', '3.27.6'),
     ('binutils', '2.40'),
 ]
Diff against libvori-220621-GCCcore-12.2.0.eb

easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-12.2.0.eb

diff --git a/easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-12.2.0.eb b/easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-13.2.0.eb
index a68e263572..407b52d6df 100644
--- a/easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-12.2.0.eb
+++ b/easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-13.2.0.eb
@@ -8,15 +8,15 @@ description = """C++ library implementing the Voronoi integration as well as the
 file format. The present version of libvori is a very early development
 version, which is hard-coded to work with the CP2k program package."""
 
-toolchain = {'name': 'GCCcore', 'version': '12.2.0'}
+toolchain = {'name': 'GCCcore', 'version': '13.2.0'}
 
 source_urls = ['https://brehm-research.de/files/']
 sources = [SOURCE_TAR_GZ]
 checksums = ['1cfa98c564814bddacf1c0e7f11582137d758668f6307e6eb392c72317984c14']
 
 builddependencies = [
-    ('CMake', '3.24.3'),
-    ('binutils', '2.39'),
+    ('CMake', '3.27.6'),
+    ('binutils', '2.40'),
 ]
 
 sanity_check_paths = {
Diff against libvori-220621-GCCcore-11.3.0.eb

easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-11.3.0.eb

diff --git a/easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-11.3.0.eb b/easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-13.2.0.eb
index 45bda0e401..407b52d6df 100644
--- a/easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-11.3.0.eb
+++ b/easybuild/easyconfigs/l/libvori/libvori-220621-GCCcore-13.2.0.eb
@@ -8,15 +8,15 @@ description = """C++ library implementing the Voronoi integration as well as the
 file format. The present version of libvori is a very early development
 version, which is hard-coded to work with the CP2k program package."""
 
-toolchain = {'name': 'GCCcore', 'version': '11.3.0'}
+toolchain = {'name': 'GCCcore', 'version': '13.2.0'}
 
 source_urls = ['https://brehm-research.de/files/']
 sources = [SOURCE_TAR_GZ]
 checksums = ['1cfa98c564814bddacf1c0e7f11582137d758668f6307e6eb392c72317984c14']
 
 builddependencies = [
-    ('CMake', '3.23.1'),
-    ('binutils', '2.38'),
+    ('CMake', '3.27.6'),
+    ('binutils', '2.40'),
 ]
 
 sanity_check_paths = {

Updated software libxsmm-1.17-GCC-13.2.0.eb

Diff against libxsmm-1.17-GCC-12.3.0.eb

easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-12.3.0.eb

diff --git a/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-12.3.0.eb b/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-13.2.0.eb
index b20b327f48..f4543de62b 100644
--- a/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-12.3.0.eb
+++ b/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-13.2.0.eb
@@ -7,7 +7,7 @@ homepage = 'https://github.com/hfp/libxsmm'
 description = """LIBXSMM is a library for small dense and small sparse matrix-matrix multiplications
 targeting Intel Architecture (x86)."""
 
-toolchain = {'name': 'GCC', 'version': '12.3.0'}
+toolchain = {'name': 'GCC', 'version': '13.2.0'}
 
 source_urls = ['https://github.com/hfp/libxsmm/archive/']
 sources = ['%(version)s.tar.gz']
Diff against libxsmm-1.17-GCC-12.2.0.eb

easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-12.2.0.eb

diff --git a/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-12.2.0.eb b/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-13.2.0.eb
index bd19b03924..f4543de62b 100644
--- a/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-12.2.0.eb
+++ b/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-13.2.0.eb
@@ -7,7 +7,7 @@ homepage = 'https://github.com/hfp/libxsmm'
 description = """LIBXSMM is a library for small dense and small sparse matrix-matrix multiplications
 targeting Intel Architecture (x86)."""
 
-toolchain = {'name': 'GCC', 'version': '12.2.0'}
+toolchain = {'name': 'GCC', 'version': '13.2.0'}
 
 source_urls = ['https://github.com/hfp/libxsmm/archive/']
 sources = ['%(version)s.tar.gz']
Diff against libxsmm-1.17-GCC-11.3.0.eb

easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-11.3.0.eb

diff --git a/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-11.3.0.eb b/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-13.2.0.eb
index 9fbbdba632..f4543de62b 100644
--- a/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-11.3.0.eb
+++ b/easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-13.2.0.eb
@@ -7,7 +7,7 @@ homepage = 'https://github.com/hfp/libxsmm'
 description = """LIBXSMM is a library for small dense and small sparse matrix-matrix multiplications
 targeting Intel Architecture (x86)."""
 
-toolchain = {'name': 'GCC', 'version': '11.3.0'}
+toolchain = {'name': 'GCC', 'version': '13.2.0'}
 
 source_urls = ['https://github.com/hfp/libxsmm/archive/']
 sources = ['%(version)s.tar.gz']

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers

@bedroge bedroge bedroge left review comments

At least 1 approving review is required to merge this pull request.

Assignees
No one assigned
Labels
change update
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.
2 participants
@julianmorillo @bedroge