new file: a/ANSYS/ANSYS-21.2-intel-2020b-alamerini.eb

new file:   h/HyperQueue/HyperQueue-0.6.0.eb
	modified:   p/PSI4/PSI4-1.3.2-intel-2020a-Python-3.8.2-karolina.eb

a/ANSYS/ANSYS-21.2-intel-2020b-alamerini.eb

@@ -0,0 +1,27 @@
+# IT4Innovations
+# LK 2021
+
+name = 'ANSYS'
+version = '21.2'
+versionsuffix = '-alamerini'
+
+homepage = 'http://www.ansys.com'
+description = """ANSYS simulation software enables organizations to confidently predict
+    how their products will operate in the real world. We believe that every product is
+    a promise of something greater. """
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+
+# create a zip file from the 3 install iso files.
+# make sure all files of the iso's are in the same directory.
+sources = ['ansys-%(version)s.tar.gz']
+
+dependencies = [
+   ('libGLU', '9.0.1'),
+]
+
+import os
+license_server = os.getenv('EB_ANSYS_LICENSE_SERVER', '150.217.19.70')
+license_server_port = os.getenv('EB_ANSYS_LICENSE_SERVER_PORT', '2335:1085')
+
+moduleclass = 'tools'

h/HyperQueue/HyperQueue-0.6.0.eb

@@ -0,0 +1,24 @@
+# IT4Innovations
+# LK 2021
+
+easyblock = 'PackedBinary'
+
+name = 'HyperQueue'
+version = '0.6.0'
+
+homepage = 'https://it4innovations.github.io/hyperqueue/'
+description = """HyperQueue lets you build a computation plan consisting of a large amount of tasks and then execute it transparently over a system like SLURM/PBS. It dynamically groups jobs into SLURM/PBS jobs and distributes them to fully utilize allocated notes. You thus do not have to manually aggregate your tasks into SLURM/PBS jobs."""
+
+toolchain = SYSTEM
+
+source_urls = ['https://github.com/It4innovations/hyperqueue/releases/download/v%(version)s/']
+sources = ['hq-v%(version)s-linux-x86.tar.gz']
+checksums = ['7a5050c8179d061fd98c9ac26a767222']
+
+sanity_check_paths = {
+    'files': ['hq'],
+    'dirs': [],
+}
+
+
+moduleclass = 'devel'

p/PSI4/PSI4-1.3.2-intel-2020a-Python-3.8.2-karolina.eb

@@ -39,7 +39,7 @@ builddependencies = [
 
 configopts = '-DENABLE_MPI=ON -DENABLE_PLUGINS=ON -DENABLE_XHOST=OFF '
 #  Install python mudule to the standard location instead of lib
-configopts += '-DPYMOD_INSTALL_LIBDIR=/python3.7/site-packages '
+configopts += '-DPYMOD_INSTALL_LIBDIR=/python3.8/site-packages '
 #  Add bundled (downloaded) packages
 # -DENABLE_simint=ON does not work with intel/2018, so have to make with GCCcore
 configopts += '-DENABLE_dkh=ON -DENABLE_gdma=ON -DENABLE_resp=ON -DENABLE_snsmp2=ON -DENABLE_CheMPS2=ON '
@@ -50,6 +50,25 @@ configopts += '-DENABLE_dkh=ON -DENABLE_gdma=ON -DENABLE_resp=ON -DENABLE_snsmp2
 # runtest = '-L smoke'
 runtest = False
 
-modextrapaths = {'PYTHONPATH': 'lib/python3.7/site-packages'}
+exts_defaultclass = 'PythonPackage'
+exts_filter = ("python -c 'import %(ext_name)s'", '')
+exts_default_options = {
+    'source_urls': [PYPI_SOURCE],
+    'download_dep_fail': True,
+    'use_pip': True,
+}
+
+exts_list = [
+    ('pydantic', '0.26', {
+        'checksums': ['dab99d3070e040b8b2e987dfbe237350ab92d5d57a22d4e0e268ede2d85c7964'],
+    }),
+    ('Pint', '0.9', {
+        'checksums': ['32d8a9a9d63f4f81194c0014b3b742679dce81a26d45127d9810a68a561fe4e2'],
+    }),
+]
+
+modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'}
+
+sanity_check_commands = ["python -c 'import psi4'"]
 
 moduleclass = 'chem'