From 4b9d4eff75e5767b674822d42a1363e0f0c7cc36 Mon Sep 17 00:00:00 2001
From: Lukas Krupcik <lukas.krupcik@vsb.cz>
Date: Tue, 7 Dec 2021 11:26:42 +0100
Subject: [PATCH] 	new file:  
 g/GROMACS/GROMACS-4.5.5-ORCA-5.0.1-OpenMPI-4.1.1.eb 	new file:  
 g/gompi/gompi-2020c.eb

---
 .../GROMACS-4.5.5-ORCA-5.0.1-OpenMPI-4.1.1.eb | 34 +++++++++++++++++++
 g/gompi/gompi-2020c.eb                        | 23 +++++++++++++
 2 files changed, 57 insertions(+)
 create mode 100644 g/GROMACS/GROMACS-4.5.5-ORCA-5.0.1-OpenMPI-4.1.1.eb
 create mode 100644 g/gompi/gompi-2020c.eb

diff --git a/g/GROMACS/GROMACS-4.5.5-ORCA-5.0.1-OpenMPI-4.1.1.eb b/g/GROMACS/GROMACS-4.5.5-ORCA-5.0.1-OpenMPI-4.1.1.eb
new file mode 100644
index 00000000..dd748cb9
--- /dev/null
+++ b/g/GROMACS/GROMACS-4.5.5-ORCA-5.0.1-OpenMPI-4.1.1.eb
@@ -0,0 +1,34 @@
+# IT4Innovations
+# LK 2021
+
+easyblock = 'ConfigureMake'
+name = 'GROMACS'
+version = '4.5.5'
+versionsuffix = '-ORCA-5.0.1'
+
+homepage = 'http://www.gromacs.org'
+description = """GROMACS is a versatile package to perform molecular dynamics,
+ i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles."""
+
+toolchain = {'name': 'gompi', 'version': '2020c'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   toolchainopts = {'openmp': True, 'usempi': True, 'optarch': 'march=core-avx2'}
+else:
+    toolchainopts = {'openmp': True, 'usempi': True}
+
+source_urls = ['ftp://ftp.gromacs.org/pub/gromacs/', 'https://ftp.gromacs.org/pub/gromacs/']
+sources = [SOURCELOWER_TAR_GZ]
+
+builddependencies = [
+    ('CMake', '3.18.4'),
+    ('libxml2', '2.9.10'),
+]
+
+dependencies = [
+    ('Boost', '1.74.0'), 
+    ('FFTW', '3.3.8', '', True),
+    ('ORCA', '5.0.1', '-OpenMPI-4.1.1', True),
+]
+
+moduleclass = 'bio'
diff --git a/g/gompi/gompi-2020c.eb b/g/gompi/gompi-2020c.eb
new file mode 100644
index 00000000..429b946c
--- /dev/null
+++ b/g/gompi/gompi-2020c.eb
@@ -0,0 +1,23 @@
+# IT4Innovations
+# LK 2021
+
+easyblock = "Toolchain"
+
+name = 'gompi'
+version = '2020c'
+
+homepage = '(none)'
+description = """GNU Compiler Collection (GCC) based local_compiler toolchain,
+ including OpenMPI for MPI support."""
+
+toolchain = SYSTEM
+
+local_gccver = '10.2.0'
+
+# local_compiler toolchain dependencies
+dependencies = [
+    ('GCC', local_gccver),  # includes both GCC and local_binutils
+    ('OpenMPI', '4.1.1', '', ('GCC', local_gccver)),
+]
+
+moduleclass = 'toolchain'