From aac891c4c96707ebbb2a1cae4635f79b4c4a4f84 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Jakub=20Krop=C3=A1=C4=8Dek?= <jakub.oprsteny@vsb.cz>
Date: Tue, 19 Apr 2022 08:55:00 +0200
Subject: [PATCH] Delete QMCPACK-3.13.0-foss-2021a-Python-3.9.5.eb.broken

---
 ...K-3.13.0-foss-2021a-Python-3.9.5.eb.broken | 71 -------------------
 1 file changed, 71 deletions(-)
 delete mode 100644 q/QMCPACK/QMCPACK-3.13.0-foss-2021a-Python-3.9.5.eb.broken

diff --git a/q/QMCPACK/QMCPACK-3.13.0-foss-2021a-Python-3.9.5.eb.broken b/q/QMCPACK/QMCPACK-3.13.0-foss-2021a-Python-3.9.5.eb.broken
deleted file mode 100644
index d24a6b55..00000000
--- a/q/QMCPACK/QMCPACK-3.13.0-foss-2021a-Python-3.9.5.eb.broken
+++ /dev/null
@@ -1,71 +0,0 @@
-# This compilation is much slower than the intel one
-# IT4Innovations 2022
-# JK
-
-easyblock = 'CMakeMake'
-
-name = 'QMCPACK'
-version = '3.13.0'
-versionsuffix = "-Python-%(pyver)s-test"
-
-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': 'foss', 'version': '2021a'}
-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', '1.76.0'),
-    ('HDF5', '1.10.7', '', ('gompi', '2021a')),
-    ('Python', '3.9.5'),
-    ('h5py', '3.2.1'),
-    ('SciPy-bundle', '2021.05'),
-    ('FFTW', '3.3.9', '', ('gompi','2021a')),
-    ('PySCF', '2.0.1'),
-#    ('GCC', '9.3.0', '', True),
-]
-
-separate_build_dir = True
-
-configopts = ' -DENABLE_SOA=1 '
-configopts += ' -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx '
-configopts += ' -DHDF5_PREFER_PARALLEL=1 -DENABLE_PHDF5=1 '
-configopts += ' -DQMC_SYMLINK_TEST_FILES=0 '
-configopts += ' -DCMAKE_BUILD_TYPE=Release '
-configopts += ' -DQMC_OMP=ON '
-configopts += ' -DCMAKE_INSTALL_PREFIX=%(installdir)s'
-configopts += ' -DINSTALL_NEXUS=ON '
-configopts += ' -DBUILD_UNIT_TESTS=ON -DBUILD_MICRO_BENCHMARKS=ON '
-configopts += ' -DBUILD_AFQMC=ON ' # FCIQMC fails
-
-# prekopiruje nexus knihovny o kterych install file tvrdi, ze nejsou potreba
-# ale evidentne to bez nich nejede
-
-preinstallopts = [
-    ' mkdir -p %(installdir)s/nexus && ',
-    ' mkdir -p %(installdir)s/QMCTools && ',
-    ' cp -r %(builddir)s/qmcpack-%(version)s/nexus %(installdir)s/ && ',
-    ' cp %(builddir)s/qmcpack-%(version)s/src/QMCTools/*.py %(installdir)s/QMCTools/ && ',
-]
-
-modextrapaths = {'PYTHONPATH': ['nexus/lib', 'QMCTools']}
-
-sanity_check_paths = {
-    'files': ['bin/qmcpack'],
-    'dirs': ['bin'],
-}
-
-moduleclass = 'phys'