From 592745d6cdab7bc8bd194df93c98f078686d6150 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Luk=C3=A1=C5=A1=20Krup=C4=8D=C3=ADk?= <lukas.krupcik@vsb.cz>
Date: Wed, 27 May 2020 09:40:41 +0200
Subject: [PATCH] 	new file:   g/gnuplot/gnuplot-5.2.8-GCC-8.3.0-2.32.eb 
 new file:   m/Molden/Molden-6.3-intel-2020a.eb 	new file:  
 o/OpenBabel/OpenBabel-3.1.1-Py-3.7.eb

---
 g/gnuplot/gnuplot-5.2.8-GCC-8.3.0-2.32.eb | 35 ++++++++++++++++++++
 m/Molden/Molden-6.3-intel-2020a.eb        | 32 +++++++++++++++++++
 o/OpenBabel/OpenBabel-3.1.1-Py-3.7.eb     | 39 +++++++++++++++++++++++
 3 files changed, 106 insertions(+)
 create mode 100644 g/gnuplot/gnuplot-5.2.8-GCC-8.3.0-2.32.eb
 create mode 100644 m/Molden/Molden-6.3-intel-2020a.eb
 create mode 100644 o/OpenBabel/OpenBabel-3.1.1-Py-3.7.eb

diff --git a/g/gnuplot/gnuplot-5.2.8-GCC-8.3.0-2.32.eb b/g/gnuplot/gnuplot-5.2.8-GCC-8.3.0-2.32.eb
new file mode 100644
index 00000000..fdb9aeba
--- /dev/null
+++ b/g/gnuplot/gnuplot-5.2.8-GCC-8.3.0-2.32.eb
@@ -0,0 +1,35 @@
+# IT4Innovations 2020
+# LK
+
+easyblock = 'ConfigureMake'
+
+name = 'gnuplot'
+version = '5.2.8'
+
+homepage = 'http://gnuplot.sourceforge.net/'
+description = """Portable interactive, function plotting utility"""
+
+toolchain = {'name': 'GCC', 'version': '8.3.0-2.32'}
+
+sources = [SOURCE_TAR_GZ]
+source_urls = [('http://sourceforge.net/projects/gnuplot/files', 'download')]
+
+#dependencies = [
+#    ('cairo', '1.14.12', '', True),
+#    ('libjpeg-turbo', '1.5.3', '', True),
+#    ('libpng', '1.6.34', '', True),
+#    ('libgd', '2.2.5', '', True),
+#    ('Pango', '1.42.1'),
+#    ('libcerf', '1.5', '', True),
+#    ('Qt', '4.8.7', '', True),
+#    ('LibTIFF', '4.0.7', '', True),
+#]
+
+#configopts = '--with-qt=qt4 '
+
+sanity_check_paths = {
+    'files': ['bin/gnuplot'],
+    'dirs': []
+}
+
+moduleclass = 'vis'
diff --git a/m/Molden/Molden-6.3-intel-2020a.eb b/m/Molden/Molden-6.3-intel-2020a.eb
new file mode 100644
index 00000000..4065d382
--- /dev/null
+++ b/m/Molden/Molden-6.3-intel-2020a.eb
@@ -0,0 +1,32 @@
+# IT4Innovations 2020
+# LK
+
+easyblock = 'MakeCp'
+
+name = 'Molden'
+version = '6.3'
+
+homepage = 'http://www.cmbi.ru.nl/molden/'
+description = """Molden is a package for displaying Molecular Density from the
+ Ab Initio packages GAMESS-UK, GAMESS-US and GAUSSIAN and the Semi-Empirical
+ packages Mopac/Ampac"""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+
+source_urls = ['ftp://ftp.cmbi.umcn.nl/pub/molgraph/molden/']
+sources = ['%(namelower)s%(version)s.tar.gz']
+
+dependencies = [
+    ('X11', '20190717', '', ('GCCcore', '8.3.0')),
+]
+
+buildopts = 'CC="$CC" FC="$F90" molden'
+
+files_to_copy = [(['molden'], 'bin'), 'CopyRight', 'README', 'REGISTER']
+
+sanity_check_paths = {
+    'files': ['bin/molden', 'README', 'REGISTER'],
+    'dirs': [],
+}
+
+moduleclass = 'chem'
diff --git a/o/OpenBabel/OpenBabel-3.1.1-Py-3.7.eb b/o/OpenBabel/OpenBabel-3.1.1-Py-3.7.eb
new file mode 100644
index 00000000..9f926532
--- /dev/null
+++ b/o/OpenBabel/OpenBabel-3.1.1-Py-3.7.eb
@@ -0,0 +1,39 @@
+# IT4Innovations 2020
+# LK
+
+name = 'OpenBabel'
+version = '3.1.1'
+
+homepage = 'http://openbabel.org'
+description = """Open Babel is a chemical toolbox designed to speak the many
+ languages of chemical data. It's an open, collaborative project allowing anyone
+ to search, convert, analyze, or store data from molecular modeling, chemistry,
+ solid-state materials, biochemistry, or related areas."""
+
+toolchain = {'name': 'Py', 'version': '3.7'}
+toolchainopts = {'optarch': True}
+
+source_urls = ['https://github.com/openbabel/openbabel/archive']
+sources = ['openbabel-3-1-1.tar.gz']
+
+configopts = "-DPYTHON_BINDINGS=ON -DRUN_SWIG=ON"
+
+builddependencies = [
+    ('CMake', '3.16.2', '', True)
+]
+
+dependencies = [
+    ('zlib', '1.2.11', '', ('GCCcore', '8.3.0')),
+    ('libxml2', '2.9.9', '', True),
+    ('Eigen', '3.3.7', '', True),
+    ('cairo', '1.17.2', '', ('GCCcore', '8.3.0')),
+    ('SWIG', '3.0.12'),
+]
+
+
+sanity_check_paths = {
+    'files': ['bin/obabel', 'lib/python3.7/site-packages/openbabel/openbabel.py'],
+    'dirs': ['bin', 'include', 'lib'],
+}
+
+moduleclass = 'chem'