From cdb34c35a51d58596ff2dc87333074c475e4e90c Mon Sep 17 00:00:00 2001
From: Thomas Mueller <th.mueller@fz-juelich.de>
Date: Fri, 11 Aug 2023 13:03:31 +0200
Subject: [PATCH] updated for open source MIT version of CPMD
---
.../c/CPMD/CPMD-4.3-intel-para-2022a_MIT.eb | 53 +++++++++++++++++++
1 file changed, 53 insertions(+)
create mode 100644 Golden_Repo/c/CPMD/CPMD-4.3-intel-para-2022a_MIT.eb
diff --git a/Golden_Repo/c/CPMD/CPMD-4.3-intel-para-2022a_MIT.eb b/Golden_Repo/c/CPMD/CPMD-4.3-intel-para-2022a_MIT.eb
new file mode 100644
index 000000000..3b20cf9fd
--- /dev/null
+++ b/Golden_Repo/c/CPMD/CPMD-4.3-intel-para-2022a_MIT.eb
@@ -0,0 +1,53 @@
+name = 'CPMD'
+version = '4.3'
+versionsuffix = '_MIT'
+
+homepage = 'https://github.com/CPMD-code'
+description = """The CPMD code is a parallelized plane wave / pseudopotential
+implementation of Density Functional Theory, particularly designed for
+ab-initio molecular dynamics. This is version 4.3 released under MIT licence in January 2023.
+"""
+
+toolchain = {'name': 'intel-para', 'version': '2022a'}
+toolchainopts = {'usempi': True}
+
+sources = [
+ {'download_filename':'archive/refs/tags/%(version)s.tar.gz', 'filename':'cpmd-4.3MIT.tar.gz'},
+ 'cpmd4.3_manual.pdf',
+]
+
+source_urls = [
+ 'https://github.com/CPMD-code/CPMD',
+]
+
+patches = [
+ 'cppflags.patch',
+ '%(namelower)s-v%(version)s-config.patch'
+]
+
+
+
+# the cpmd.py post-cleanup of the results of the configure step
+# is rather error-prone
+
+preconfigopts = 'pwd && chmod u+x scripts/configure.sh && '
+
+prefix_opt = '-DEST='
+
+MIT = True
+
+postinstallcmds = [
+ 'rm -rf %(installdir)s/obj',
+ 'mkdir %(installdir)s/doc',
+ 'cp %(builddir)s/cpmd4.3_manual.pdf %(installdir)s/doc'
+]
+
+
+sanity_check_paths = {
+ 'files': ['bin/cpmd.x', 'lib/libcpmd.a'],
+ 'dirs': ['bin', 'lib'],
+}
+
+modloadmsg = 'MPI-Version: cpmd.x \n'
+
+moduleclass = 'chem'
--
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