new file: o/ORCA/ORCA-4.2.1-OpenMPI-3.1.4.eb

o/ORCA/ORCA-4.2.1-OpenMPI-3.1.4.eb

@@ -0,0 +1,37 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = "PackedBinary"
+
+name = "ORCA"
+version = '4.2.1'
+versionsuffix = '-OpenMPI-3.1.4'
+
+homepage = 'http://cec.mpg.de/forum/'
+description = """ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry
+ with specific emphasis on spectroscopic properties of open-shell molecules.
+  It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single-
+ and multireference correlated ab initio methods.
+ It can also treat environmental and relativistic effects."""
+
+toolchain = SYSTEM
+
+# Download from https://orcaforum.kofo.mpg.de
+sources = ['orca_4_2_1_linux_x86-64_openmpi314.tar.xz']
+checksums = ['470c7362293ebc2fb14bfce5b6652ff8']
+
+dependencies = [('OpenMPI', '3.1.4', '-GCC-6.3.0-2.27')]
+
+sanity_check_paths = {
+    'files': ['orca_%s%s' % (x, y) for x in ['anoint', 'casscf', 'cis', 'cpscf',
+                                             'eprnmr', 'gtoint', 'mdci', 'mp2', 'mrci', 'pc',
+                                             'rocis', 'scf', 'scfgrad', 'soc'] for y in ['', '_mpi']] +
+             ['orca_%s' % x for x in ['2mkl', 'asa', 'chelpg', 'ciprep', 'eca', 'ecplib',
+                                      'euler', 'fci', 'fitpes', 'gstep', 'loc', 'mapspc',
+                                      'md', 'mergefrag', 'ndoint', 'numfreq', 'plot',
+                                      'pltvib', 'pop', 'rel', 'vib', 'vpot']] +
+             ['orca'],
+    'dirs': [],
+}
+
+moduleclass = 'chem'