From d22ce5028db3f1b542313fff5742c655e750afd9 Mon Sep 17 00:00:00 2001
From: Lukas Krupcik <lukas.krupcik@vsb.cz>
Date: Mon, 7 Mar 2022 10:59:02 +0100
Subject: [PATCH] 	new file:   l/libnsl/libnsl-1.3.0-GCCcore-10.3.0.eb 
 new file:   q/QMCPACK/QMCPACK-3.13.0-intel-2020b-Python-3.8.6.eb

---
 l/libnsl/libnsl-1.3.0-GCCcore-10.3.0.eb       | 33 ++++++++++
 ...QMCPACK-3.13.0-intel-2020b-Python-3.8.6.eb | 61 +++++++++++++++++++
 2 files changed, 94 insertions(+)
 create mode 100644 l/libnsl/libnsl-1.3.0-GCCcore-10.3.0.eb
 create mode 100644 q/QMCPACK/QMCPACK-3.13.0-intel-2020b-Python-3.8.6.eb

diff --git a/l/libnsl/libnsl-1.3.0-GCCcore-10.3.0.eb b/l/libnsl/libnsl-1.3.0-GCCcore-10.3.0.eb
new file mode 100644
index 00000000..fcacc1c5
--- /dev/null
+++ b/l/libnsl/libnsl-1.3.0-GCCcore-10.3.0.eb
@@ -0,0 +1,33 @@
+easyblock = 'ConfigureMake'
+
+name = 'libnsl'
+version = '1.3.0'
+
+homepage = 'https://github.com/thkukuk/libnsl'
+description = """The libnsl package contains the public client interface for NIS(YP)."""
+
+toolchain = {'name': 'GCCcore', 'version': '10.3.0'}
+
+source_urls = ['https://github.com/thkukuk/%(name)s/releases/download/v%(version)s/']
+sources = [SOURCE_TAR_XZ]
+checksums = ['eac3062957fa302c62eff4aed718a07bacbf9ceb0a058289f12a19bfdda3c8e2']
+
+builddependencies = [
+    ('binutils', '2.36.1'),
+]
+
+dependencies = [
+    ('libtirpc', '1.3.2'),
+]
+
+# Provide a symlink for libnsl.so.1, which used to be part of glibc.
+# This new version of libnsl should be backwards compatible.
+postinstallcmds = ['ln -s libnsl.so %(installdir)s/lib/libnsl.so.1']
+
+sanity_check_paths = {
+    'files': ['include/rpcsvc/nis.h', 'include/rpcsvc/yp.h', 'lib/libnsl.a',
+              'lib/libnsl.%s' % SHLIB_EXT, 'lib/libnsl.%s.1' % SHLIB_EXT],
+    'dirs': ['include']
+}
+
+moduleclass = 'devel'
diff --git a/q/QMCPACK/QMCPACK-3.13.0-intel-2020b-Python-3.8.6.eb b/q/QMCPACK/QMCPACK-3.13.0-intel-2020b-Python-3.8.6.eb
new file mode 100644
index 00000000..c7257254
--- /dev/null
+++ b/q/QMCPACK/QMCPACK-3.13.0-intel-2020b-Python-3.8.6.eb
@@ -0,0 +1,61 @@
+# IT4Innovations 2022
+# JK
+
+easyblock = 'CMakeMake'
+
+name = 'QMCPACK'
+version = '3.13.0'
+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.
+"""
+
+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),]
+
+# odstran z module file GCC 9.3.0 - rovnak na intel
+dependencies = [
+    ('libxml2', '2.9.10'),
+    ('Boost', '1.74.0'),
+    ('HDF5', '1.10.7', '', ('iimpi', '2020b')),
+    ('Python', '3.8.6'),
+    ('h5py', '3.1.0'),
+    ('SciPy-bundle', '2020.11'),
+    ('GCC', '9.3.0', '', True),
+]
+
+separate_build_dir = True
+
+configopts = ' -DENABLE_SOA=1 '
+configopts += ' -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc '
+configopts += ' -DHDF5_PREFER_PARALLEL=1 -DENABLE_PHDF5=1 '
+configopts += ' -DQMC_SYMLINK_TEST_FILES=0 '
+configopts += ' -DCMAKE_BUILD_TYPE=Release '
+configopts += ' -DQMC_OMP=ON '
+
+# 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 && ',
+]
+
+modextrapaths = {'PYTHONPATH': 'nexus/lib'}
+
+sanity_check_paths = {
+    'files': ['bin/qmcpack'],
+    'dirs': ['bin'],
+}
+
+moduleclass = 'phys'