diff --git a/g/grace/grace-5.1.25-intel-2017a.eb b/g/grace/grace-5.1.25-intel-2017a.eb new file mode 100644 index 00000000..2857cf3b --- /dev/null +++ b/g/grace/grace-5.1.25-intel-2017a.eb @@ -0,0 +1,29 @@ +easyblock = 'ConfigureMake' + +name = 'grace' +version = '5.1.25' + +homepage = 'http://freecode.com/projects/grace' +description = """Grace is a WYSIWYG 2D plotting tool for X Windows System and Motif.""" + +source_urls = ['ftp://plasma-gate.weizmann.ac.il/pub/grace/src/stable'] +sources = [SOURCE_TAR_GZ] + +toolchain = {'name': 'intel', 'version': '2017a'} + +dependencies = [ + ('motif', '2.3.7', '', True), + ('netCDF', '4.4.1.1'), +] + +runtest = 'tests' + +# we also need to run make links right before or after make install. +installopts = 'links' + +sanity_check_paths = { + 'files': ['bin/xmgrace'], + 'dirs': [], +} + +moduleclass = 'vis' diff --git a/m/motif/motif-2.3.7.eb b/m/motif/motif-2.3.7.eb new file mode 100644 index 00000000..a49945bd --- /dev/null +++ b/m/motif/motif-2.3.7.eb @@ -0,0 +1,39 @@ +easyblock = 'ConfigureMake' + +name = 'motif' +version = '2.3.7' + +homepage = 'http://motif.ics.com/' +description = """Motif refers to both a graphical user interface (GUI) specification and the widget toolkit for building + applications that follow that specification under the X Window System on Unix and other POSIX-compliant systems. + It was the standard toolkit for the Common Desktop Environment and thus for Unix.""" + +toolchain = {'name': 'dummy', 'version': ''} + +sources = ['%(name)s-%(version)s.tar.gz'] +source_urls = [SOURCEFORGE_SOURCE] + +dependencies = [ + ('X11', '20170314'), + ('libpng', '1.6.29'), + ('xbitmaps', '1.1.1'), + ('freetype', '2.8'), + ('libjpeg-turbo', '1.5.1'), + ('bzip2', '1.0.6'), +] +builddependencies = [ + ('Autotools', '20150215'), + ('flex', '2.6.3'), + ('Bison', '3.0.4'), + ('util-linux', '2.29.2'), +] + +# makefile is not parallel safe +parallel = 1 + +sanity_check_paths = { + 'files': ['lib/libMrm.a', 'lib/libUil.a', 'lib/libXm.a', 'bin/mwm', 'bin/uil', 'bin/xmbind'], + 'dirs': ['include/Mrm', 'include/uil', 'include/X11', 'include/Xm'], +} + +moduleclass = 'vis' diff --git a/o/ORCA/ORCA-4.0.1.2.eb b/o/ORCA/ORCA-4.0.1.2.eb new file mode 100644 index 00000000..80ca6fc7 --- /dev/null +++ b/o/ORCA/ORCA-4.0.1.2.eb @@ -0,0 +1,39 @@ +easyblock = "PackedBinary" + +name = "ORCA" +version = '4.0.1.2' + +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 = {'name': 'dummy', 'version': ''} + +sources = ['orca_4_0_1_2_linux_x86-64_openmpi202.tar.xz'] + +# ORCA 4.0.0 is compiled only against OpenMPI 2.0.2 for Linux +dependencies = [ + ('OpenMPI', '2.0.2', '', ('GCC', '6.3.0-2.27')) +] + +sanity_check_paths = { + 'files': ['orca_%s%s' % (x, y) for x in ['anoint', 'casscf', 'cis', 'cleanup', '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']], + 'dirs': [], +} + +modextravars = { + "SLURM_CPU_BIND" : "none", + "RSH_COMMAND" : "ssh -x", +} + +moduleclass = 'chem'