From 36b4ca08761b920fa93f704713561cd579711c74 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Bob=20Dr=C3=B6ge?= <b.e.droge@rug.nl>
Date: Fri, 5 Jan 2024 11:18:16 +0100
Subject: [PATCH] adding easyconfigs: AMS-2023.104-iimpi-2022b-intelmpi.eb

---
 .../AMS/AMS-2023.104-iimpi-2022b-intelmpi.eb  | 47 +++++++++++++++++++
 1 file changed, 47 insertions(+)
 create mode 100644 easybuild/easyconfigs/a/AMS/AMS-2023.104-iimpi-2022b-intelmpi.eb

diff --git a/easybuild/easyconfigs/a/AMS/AMS-2023.104-iimpi-2022b-intelmpi.eb b/easybuild/easyconfigs/a/AMS/AMS-2023.104-iimpi-2022b-intelmpi.eb
new file mode 100644
index 00000000000..95e08257026
--- /dev/null
+++ b/easybuild/easyconfigs/a/AMS/AMS-2023.104-iimpi-2022b-intelmpi.eb
@@ -0,0 +1,47 @@
+easyblock = 'Tarball'
+
+name = 'AMS'
+version = '2023.104'
+versionsuffix = '-intelmpi'
+
+homepage = 'https://www.scm.com/amsterdam-modeling-suite/'
+description = """
+The Amsterdam Modeling Suite (AMS) provides a comprehensive set of modules for
+computational chemistry and materials science, from quantum mechanics to fluid
+thermodynamics.
+"""
+
+toolchain = {'name': 'iimpi', 'version': '2022b'}
+
+sources = ['ams%(version)s.pc64_linux.intelmpi.bin.tgz']
+checksums = ['c977014f14291f7f210be7e48bc28f71ab0a076a5af257e92f2c873f54d208af']
+
+dependencies = [('libGLU', '9.0.2')]
+
+keepsymlinks = True
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['atomicdata', 'bin', 'examples'],
+}
+
+# check if license file is installed
+# sanity_check_commands = ['dirac check']
+
+modextrapaths = {
+    'AMSHOME': '',
+    'AMSBIN': 'bin',
+    'AMSRESOURCES': 'atomicdata',
+}
+
+modextravars = {
+    # use Intel MPI from EasyBuild
+    'SCM_USE_LOCAL_IMPI': '1',
+}
+
+modloadmsg = """These environment variables need to be defined before using AMS:
+  * $SCMLICENSE: path to AMS license file
+  * $SCM_TMPDIR: path to user scratch directory
+"""
+
+moduleclass = 'chem'