Merge pull request easybuilders#21732 from maxim-masterov/namd_2024a

{chem,tools}[GCCcore/13.3.0,foss/2024a] NAMD v3.0, tcsh v6.24.13 w/ mpi

easybuild/easyconfigs/n/NAMD/NAMD-3.0-foss-2024a-mpi.eb

@@ -0,0 +1,38 @@
+name = 'NAMD'
+version = '3.0'
+versionsuffix = '-mpi'
+
+homepage = 'https://www.ks.uiuc.edu/Research/namd/'
+description = """NAMD is a parallel molecular dynamics code designed for high-performance simulation of
+ large biomolecular systems."""
+
+toolchain = {'name': 'foss', 'version': '2024a'}
+toolchainopts = {'usempi': True, 'openmp': False, 'pic': True}
+
+source_urls = [
+    'https://www.ks.uiuc.edu/Research/%(namelower)s/%(version)s/download/946183/',
+    'https://www.ks.uiuc.edu/Research/%(namelower)s/%(version)s/download/342056/',
+]
+sources = ['NAMD_%(version)s_Source.tar.gz']
+
+patches = ['NAMD-3.0_fix_hwloc_build.patch']
+
+checksums = [
+    '301c64f0f1db860f7336efdb26223ccf66b5ab42bfc9141df8d81ec1e20bf472',  # NAMD_3.0_Source.tar.gz
+    '03f7caa4027604e0483a9b149ebb5de310653a2aad99403faf3359ccc0015f02',  # NAMD-3.0_fix_hwloc_build.patch
+]
+
+# /bin/csh is required by 'config' script
+builddependencies = [
+    ('tcsh', '6.24.13'),
+    ('Autotools', '20231222'),
+]
+dependencies = [
+    ('Tcl', '8.6.14'),
+]
+
+# Hard to make charm build the mpi version with gcc on POWER, so we don't currently try
+charm_arch = 'mpi-linux-%(arch)s'
+charm_extra_cxxflags = '-fpermissive'
+
+moduleclass = 'chem'

easybuild/easyconfigs/n/NAMD/NAMD-3.0_fix_hwloc_build.patch

@@ -0,0 +1,54 @@
+# What: Fix hwloc cmake build issue in charm-8.0.0, see https://github.com/charmplusplus/charm/issues/3843
+#       This patch is based on the following PR: https://github.com/charmplusplus/charm/pull/3847
+# Author: maxim-masterov (SURF)
+diff -Nru NAMD_3.0_Source.orig/charm-8.0.0/contrib/hwloc/config/hwloc.m4 NAMD_3.0_Source/charm-8.0.0/contrib/hwloc/config/hwloc.m4
+--- NAMD_3.0_Source.orig/charm-8.0.0/contrib/hwloc/config/hwloc.m4	2024-10-02 14:22:40.779651616 +0200
++++ NAMD_3.0_Source/charm-8.0.0/contrib/hwloc/config/hwloc.m4	2024-10-23 17:15:35.921883766 +0200
+@@ -140,28 +140,43 @@
+     AC_CONFIG_HEADERS(hwloc_config_prefix[include/private/autogen/config.h])
+     AC_CONFIG_HEADERS(hwloc_config_prefix[include/hwloc/autogen/config.h])
+
++
+     # What prefix are we using?
+-    AC_MSG_CHECKING([for hwloc symbol prefix])
++    AH_VERBATIM([prefix_details_ifndef],
++	[ /* hwloc details should only be set once */
++	#ifndef HWLOC_SYM_DETAILS
++	#define HWLOC_SYM_DETAILS
++	])
++    AC_MSG_CHECKING([for hwloc symbol prefix])	      
+     AS_IF([test "$hwloc_symbol_prefix_value" = ""],
+           [AS_IF([test "$with_hwloc_symbol_prefix" = ""],
+                  [hwloc_symbol_prefix_value=hwloc_],
+                  [hwloc_symbol_prefix_value=$with_hwloc_symbol_prefix])])
++
++	
+     AC_DEFINE_UNQUOTED(HWLOC_SYM_PREFIX, [$hwloc_symbol_prefix_value],
+                        [The hwloc symbol prefix])
+     # Ensure to [] escape the whole next line so that we can get the
+     # proper tr tokens
+     [hwloc_symbol_prefix_value_caps="`echo $hwloc_symbol_prefix_value | tr '[:lower:]' '[:upper:]'`"]
+-    AC_DEFINE_UNQUOTED(HWLOC_SYM_PREFIX_CAPS, [$hwloc_symbol_prefix_value_caps],
+-                       [The hwloc symbol prefix in all caps])
++    AC_CHECK_DEFINE([HWLOC_SYM_PREFIX_CAPS],[0],AC_DEFINE_UNQUOTED(HWLOC_SYM_PREFIX_CAPS, [$hwloc_symbol_prefix_value_caps],
++                       [The hwloc symbol prefix in all caps]))
+     AC_MSG_RESULT([$hwloc_symbol_prefix_value])
+
+-    # Give an easy #define to know if we need to transform all the
++    
++        # Give an easy #define to know if we need to transform all the
+     # hwloc names
+     AH_TEMPLATE([HWLOC_SYM_TRANSFORM], [Whether we need to re-define all the hwloc public symbols or not])
+     AS_IF([test "$hwloc_symbol_prefix_value" = "hwloc_"],
+           [AC_DEFINE([HWLOC_SYM_TRANSFORM], [0])],
+           [AC_DEFINE([HWLOC_SYM_TRANSFORM], [1])])
+
++    AH_VERBATIM([prefix_details_endif],
++	[ /* HWLOC_DETAILS_SET */
++	#endif 
++	])
++
++
+     # Disabled for Charm++ due to https://github.com/charmplusplus/charm/issues/2606
+     # hwloc 2.0+ requires a C99 compliant compiler
+     # AC_PROG_CC_C99 obsolete, detected inside AC_PROG_CC, since autoconf 2.70

easybuild/easyconfigs/t/tcsh/tcsh-6.24.13-GCCcore-13.3.0.eb

@@ -0,0 +1,48 @@
+# #
+# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild
+#
+# Copyright:: Copyright 2012-2013 University of Luxembourg/Computer Science and Communications Research Unit
+# Authors::   Valentin Plugaru <[email protected]>
+# License::   MIT/GPL
+# $Id$
+#
+# This work implements a part of the HPCBIOS project and is a component of the policy:
+# http://hpcbios.readthedocs.org/en/latest/HPCBIOS_05-06.html
+# #
+easyblock = 'ConfigureMake'
+
+name = 'tcsh'
+version = '6.24.13'
+
+homepage = 'https://www.tcsh.org'
+description = """Tcsh is an enhanced, but completely compatible version of the Berkeley UNIX C shell (csh).
+ It is a command language interpreter usable both as an interactive login shell and a shell script command
+ processor. It includes a command-line editor, programmable word completion, spelling correction, a history
+ mechanism, job control and a C-like syntax."""
+
+toolchain = {'name': 'GCCcore', 'version': '13.3.0'}
+
+source_urls = [
+    'https://astron.com/pub/%(namelower)s',
+    'https://astron.com/pub/%(namelower)s/old',
+    'ftp://ftp.astron.com/pub/%(namelower)s',
+    'ftp://ftp.astron.com/pub/%(namelower)s/old',
+]
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['1e927d52e9c85d162bf985f24d13c6ccede9beb880d86fec492ed15480a5c71a']
+
+builddependencies = [
+    ('binutils', '2.42'),
+]
+dependencies = [
+    ('ncurses', '6.5'),
+]
+
+postinstallcmds = ['ln -s %(name)s %(installdir)s/bin/csh']
+
+sanity_check_paths = {
+    'files': ['bin/%(name)s', 'bin/csh'],
+    'dirs': [],
+}
+
+moduleclass = 'tools'