From 2e248f9f98ca9efd524697b61d124b02acd85717 Mon Sep 17 00:00:00 2001
From: Jakub Kropacek <jakub.kropacek@vsb.cz>
Date: Wed, 13 Oct 2021 19:54:08 +0200
Subject: [PATCH] 	new file:   b/Boost/Boost-1.77.0-gompi-2021a.eb 
 new file:   q/QMCPACK/QMCPACK-3.11.0-intel-2020b-Python-3.8.6.eb

---
 b/Boost/Boost-1.77.0-gompi-2021a.eb           | 25 ++++++++
 ...QMCPACK-3.11.0-intel-2020b-Python-3.8.6.eb | 58 +++++++++++++++++++
 2 files changed, 83 insertions(+)
 create mode 100644 b/Boost/Boost-1.77.0-gompi-2021a.eb
 create mode 100644 q/QMCPACK/QMCPACK-3.11.0-intel-2020b-Python-3.8.6.eb

diff --git a/b/Boost/Boost-1.77.0-gompi-2021a.eb b/b/Boost/Boost-1.77.0-gompi-2021a.eb
new file mode 100644
index 00000000..45231603
--- /dev/null
+++ b/b/Boost/Boost-1.77.0-gompi-2021a.eb
@@ -0,0 +1,25 @@
+# IT4Innovations 2021
+
+name = 'Boost'
+version = '1.77.0'
+
+homepage = 'http://www.boost.org/'
+description = """Boost provides free peer-reviewed portable C++ source libraries."""
+
+toolchain = {'name': 'gompi', 'version': '2021a'}
+toolchainopts = {'pic': True, 'usempi': True}
+
+source_urls = ['https://boostorg.jfrog.io/artifactory/main/release/%(version)s/source/']
+sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))]
+
+dependencies = [
+    ('bzip2', '1.0.8', '', True),
+    ('zlib', '1.2.11', '', True),
+]
+
+configopts = '--without-libraries=python'
+
+# also build boost_mpi
+boost_mpi = True
+
+moduleclass = 'devel'
diff --git a/q/QMCPACK/QMCPACK-3.11.0-intel-2020b-Python-3.8.6.eb b/q/QMCPACK/QMCPACK-3.11.0-intel-2020b-Python-3.8.6.eb
new file mode 100644
index 00000000..7e199145
--- /dev/null
+++ b/q/QMCPACK/QMCPACK-3.11.0-intel-2020b-Python-3.8.6.eb
@@ -0,0 +1,58 @@
+# IT4Innovations 2021
+# JK 2021
+
+easyblock = 'CMakeMake'
+
+name = 'QMCPACK'
+version = '3.11.0'
+versionsuffix = "-Python-%(pyver)s"
+
+homepage = "https://qmcpack.org/"
+description = """QMCPACK, is a modern high-performance open-source Quantum Monte Carlo (QMC) simulation code. Its main applications are electronic structure calculations of molecular, quasi-2D and solid-state systems. Variational Monte Carlo (VMC), diffusion Monte Carlo (DMC) and a number of other advanced QMC algorithms are implemented. Orbital space auxiliary field QMC (AFQMC) has recently been added. By directly solving the Schrodinger equation, QMC methods offer greater accuracy than methods such as density functional theory, but at a trade-off of much greater local_computational expense.
+"""
+
+# vyžaduje GCC 9.3.0, které nemá podporu pro naše AMD procesory => kompilace s druhým AMD hackem je broken
+toolchain = {'name': 'intel', 'version': '2020b'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   toolchainopts = {'opt': True, 'pic': True, 'usempi': True, 'optarch': 'march=core-avx2'}
+#   prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-march=core-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) &&"
+else:
+   toolchainopts = {'opt': True, 'pic': True, 'usempi': True}
+
+source_urls = ['https://github.com/QMCPACK/qmcpack/archive/']
+sources = ['v%(version)s.tar.gz']
+
+builddependencies = [('CMake', '3.20.1', '', True)]
+
+dependencies = [
+    ('libxml2', '2.9.10'),
+    ('Boost', '1.74.0'),
+    ('HDF5', '1.10.6', '-parallel'),
+    ('Python', '3.8.6'),
+    ('h5py', '3.1.0'),
+    ('SciPy-bundle', '2020.11'),
+    ('GCC', '9.3.0', '', True), # obejití podmínky GCC 9.3.0
+]
+
+separate_build_dir = True
+
+configopts = ' -DENABLE_SOA=1 '
+
+# prekopiruje nexus knihovny o kterych install file tvrdi, ze nejsou potreba
+# ale evidentne to bez nich nejede
+preinstallopts = [
+		  ' mkdir -p %(installdir)s/nexus && ',
+		  ' cp -r %(builddir)s/qmcpack-%(version)s/nexus/lib %(installdir)s/nexus/lib && ',
+]
+
+
+# prida nexus knihovny do PYTHONPATH
+modextrapaths = {'PYTHONPATH': 'nexus/lib'}
+
+sanity_check_paths = {
+    'files': ['bin/qmcpack'],
+    'dirs': ['bin'],
+}
+
+moduleclass = 'phys'