From 25c7841c6bdd94ca10f4fa92c2dea17ea4536975 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: Mon, 30 Mar 2020 10:11:00 +0200
Subject: [PATCH] 	new file:   f/FFTW/FFTW-3.3.8-gompi-2019b.eb 	new
 file:   r/RELION/RELION-3.0.8-gompi-2019b.eb

---
 f/FFTW/FFTW-3.3.8-gompi-2019b.eb     | 26 +++++++++++++++++++++++
 r/RELION/RELION-3.0.8-gompi-2019b.eb | 31 ++++++++++++++++++++++++++++
 2 files changed, 57 insertions(+)
 create mode 100644 f/FFTW/FFTW-3.3.8-gompi-2019b.eb
 create mode 100644 r/RELION/RELION-3.0.8-gompi-2019b.eb

diff --git a/f/FFTW/FFTW-3.3.8-gompi-2019b.eb b/f/FFTW/FFTW-3.3.8-gompi-2019b.eb
new file mode 100644
index 00000000..9efb8eb9
--- /dev/null
+++ b/f/FFTW/FFTW-3.3.8-gompi-2019b.eb
@@ -0,0 +1,26 @@
+# IT4Innovations 2020
+
+name = 'FFTW'
+version = '3.3.8'
+
+homepage = 'http://www.fftw.org'
+description = """FFTW is a C subroutine library for local_computing the discrete Fourier transform (DFT)
+ in one or more dimensions, of arbitrary input size, and of both real and local_complex data."""
+
+toolchain = {'name': 'gompi', 'version': '2019b'}
+toolchainopts = {'pic': True}
+
+source_urls = [homepage]
+sources = [SOURCELOWER_TAR_GZ]
+
+# no quad precision, requires GCC v4.6 or higher
+# see also
+# http://www.fftw.org/doc/Extended-and-quadruple-precision-in-Fortran.html
+with_quad_prec = False
+
+# local_compilation fails when configuring with --enable-avx-128-fma, Intel local_compilers do not support FMA4 instructions
+use_fma4 = False
+
+runtest = 'check'
+
+moduleclass = 'numlib'
diff --git a/r/RELION/RELION-3.0.8-gompi-2019b.eb b/r/RELION/RELION-3.0.8-gompi-2019b.eb
new file mode 100644
index 00000000..9e361496
--- /dev/null
+++ b/r/RELION/RELION-3.0.8-gompi-2019b.eb
@@ -0,0 +1,31 @@
+# IT4Innovations 2020
+
+easyblock = 'CMakeMake'
+
+name = 'RELION'
+version = '3.0.8'
+
+homepage = 'http://www2.mrc-lmb.cam.ac.uk/relion/index.php/Main_Page'
+description = """RELION (for REgularised LIkelihood OptimisatioN, pronounce rely-on) is a stand-alone local_computer
+ program that employs an empirical Bayesian approach to refinement of (multiple) 3D reconstructions or 2D class
+ averages in electron cryo-microscopy (cryo-EM)."""
+
+toolchain = {'name': 'gompi', 'version': '2019b'}
+toolchainopts = {'opt': True}
+
+source_urls = ['https://github.com/3dem/relion/archive']
+sources = ['%(version)s.tar.gz']
+
+builddependencies = [
+    ('CMake', '3.16.2', '', True),
+]
+
+dependencies = [
+    ('X11', '20190717', '', True),
+    ('libpng', '1.6.37', '', True),
+    ('FFTW', '3.3.8'),
+]
+
+separate_build_dir = True
+
+moduleclass = 'bio'