Merge pull request #20491 from bedroge/20240507150306_new_pr_Molpro20…

…2410

{chem}[system/system] Molpro v2024.1.0 w/ .linux_x86_64_mpipr, .linux_x86_64_sockets

easybuild/easyconfigs/m/Molpro/Molpro-mpp-2024.1.0.linux_x86_64_mpipr.eb

@@ -0,0 +1,23 @@
+name = 'Molpro'
+versionprefix = 'mpp-'
+version = '2024.1.0'
+versionsuffix = '.linux_x86_64_mpipr'
+
+homepage = 'https://www.molpro.net'
+description = """Molpro is a complete system of ab initio programs for molecular electronic structure calculations."""
+
+toolchain = SYSTEM
+
+download_instructions = """Molpro is proprietary software, see https://www.molpro.net/info/ordering.php
+ on how to obtain the software."""
+
+sources = ['%(namelower)s-%(versionprefix)s%(version)s%(versionsuffix)s.sh']
+checksums = ['30ee6b4a807481ca1a118dfe16a00fae1cff50ce3b872cbfe49aa0f4702d13ad']
+
+precompiled_binaries = True
+
+# license file - uncomment if a licence file is supplied by your site and
+# is valid for all users - the value of license_file may have to be changed
+# license_file = HOME + '/licenses/%(name)s/license.lic'
+
+moduleclass = 'chem'

easybuild/easyconfigs/m/Molpro/Molpro-mpp-2024.1.0.linux_x86_64_sockets.eb

@@ -0,0 +1,23 @@
+name = 'Molpro'
+versionprefix = 'mpp-'
+version = '2024.1.0'
+versionsuffix = '.linux_x86_64_sockets'
+
+homepage = 'https://www.molpro.net'
+description = """Molpro is a complete system of ab initio programs for molecular electronic structure calculations."""
+
+toolchain = SYSTEM
+
+download_instructions = """Molpro is proprietary software, see https://www.molpro.net/info/ordering.php
+ on how to obtain the software."""
+
+sources = ['%(namelower)s-%(versionprefix)s%(version)s%(versionsuffix)s.sh']
+checksums = ['0d983455af62816b91b92d6413948a626797670533d0d6e6e30ce4a0172df043']
+
+precompiled_binaries = True
+
+# license file - uncomment if a licence file is supplied by your site and
+# is valid for all users - the value of license_file may have to be changed
+# license_file = HOME + '/licenses/%(name)s/license.lic'
+
+moduleclass = 'chem'