#297 CP2K

297_CP2K/CP2K.eb

@@ -0,0 +1,45 @@
+##
+# Author:    Robert Mijakovic <robert.mijakovic@lxp.lu>
+##
+name = 'CP2K'
+version = '2024.1'
+
+homepage = 'https://www.cp2k.org/'
+description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
+ simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different
+ 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'}
+toolchainopts = {'pic': True, 'openmp': True}
+
+source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s/']
+sources = [SOURCELOWER_TAR_BZ2]
+checksums = ['a7abf149a278dfd5283dc592a2c4ae803b37d040df25d62a5e35af5c4557668f']
+
+builddependencies = [
+    ('flex', '2.6.4'),
+    ('Bison', '3.8.2'),
+]
+
+dependencies = [
+    ('Libint', '2.7.2', '-lmax-6-cp2k'),
+    ('libxc', '6.2.2'),
+    ('libxsmm', '1.17'),
+    ('libvori', '220621'),
+    ('FFTW', '3.3.10'),
+    ('PLUMED', '2.9.0'),
+]
+
+type = 'psmp'
+
+# regression test reports handful of failures,
+# we're assuming those are OK to ignore...
+ignore_regtest_fails = True
+# runtest = False
+
+moduleclass = 'chem'
+
+# Failed with:
+# == 2024-06-10 17:59:01,014 build_log.py:171 ERROR EasyBuild crashed with an error (at easybuild/easybuild-framework/easybuild/base/exceptions.py:126 in __init__): cmd "/tmp/vsc47063/easybuild/build/CP2K/2024.1/foss-2023a/cp2k-2024.1/tools/do_regtest -nocvs -quick -nocompile -config cp2k_regtest.cfg" exited with exit code 127 and output:
+# /bin/bash: /tmp/vsc47063/easybuild/build/CP2K/2024.1/foss-2023a/cp2k-2024.1/tools/do_regtest: No such file or directory

297_CP2K/cp2k_block.py

@@ -0,0 +1 @@
+/user/gent/470/vsc47063/easybuild/easybuild-easyblocks/easybuild/easyblocks/c/cp2k.py