add versionsuffix -param to reaxff and add -sim variant

easybuild/easyconfigs/r/ReaxFF/ReaxFF-2.0-GCC-11.3.0.eb → easybuild/easyconfigs/r/ReaxFF/ReaxFF-2.0-GCC-11.3.0-param.eb

@@ -2,17 +2,18 @@ easyblock = 'MakeCp'
 
 name = 'ReaxFF'
 version = '2.0'
+versionsuffix = '-param'
 
 homepage = 'https://www.engr.psu.edu/adri/ReaxffManual.aspx'
 
 description = """
-REAXFF Reactive force field program
+parameter generation code for the REAXFF Reactive force field program
 """
 
 toolchain = {'name': 'GCC', 'version': '11.3.0'}
 
 sources = [SOURCE_TAR_GZ]
-checksums = ['a62829d25b6eb5c311206a89a892e1de6fd3ee33cae40489901bb9f50d53f4d2']
+checksums = [None]
 
 download_instructions = """
 Register at https://www.engr.psu.edu/adri/Home.aspx and follow instructions

easybuild/easyconfigs/r/ReaxFF/ReaxFF-2.0-GCC-11.3.0-sim.eb

@@ -0,0 +1,38 @@
+easyblock = 'MakeCp'
+
+name = 'ReaxFF'
+version = '2.0'
+versionsuffix = '-sim'
+
+homepage = 'https://www.engr.psu.edu/adri/ReaxffManual.aspx'
+
+description = """
+simulation code of the REAXFF Reactive force field program
+"""
+
+toolchain = {'name': 'GCC', 'version': '11.3.0'}
+
+sources = ['ReaxFF-2.0-sim.zip']
+checksums = [None]
+
+download_instructions = """
+Register at https://www.engr.psu.edu/adri/Home.aspx and follow instructions
+"""
+
+start_dir = 'src'
+
+prebuildopts = r"sed -ie 's/^\(\s\)gcc /\1gfortran /g' makefile && "  # noqa: W605
+prebuildopts += 'rm *.o && '
+
+buildopts = 'SUFFIX="-c -O3 -std=legacy"'
+
+files_to_copy = [
+    (['reac'], 'bin'),
+]
+
+sanity_check_paths = {
+    'files': ['bin/reac'],
+    'dirs': [],
+}
+
+moduleclass = 'chem'