From 0e9ec7baf358223f3482c414118c2c7fa9247ac7 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 08:54:43 +0200
Subject: [PATCH] Delete QMCPACK-3.12.0-intel-2020b-Python-3.8.6.eb.old
---
...ACK-3.12.0-intel-2020b-Python-3.8.6.eb.old | 64 -------------------
1 file changed, 64 deletions(-)
delete mode 100644 q/QMCPACK/QMCPACK-3.12.0-intel-2020b-Python-3.8.6.eb.old
diff --git a/q/QMCPACK/QMCPACK-3.12.0-intel-2020b-Python-3.8.6.eb.old b/q/QMCPACK/QMCPACK-3.12.0-intel-2020b-Python-3.8.6.eb.old
deleted file mode 100644
index e6af6564..00000000
--- a/q/QMCPACK/QMCPACK-3.12.0-intel-2020b-Python-3.8.6.eb.old
+++ /dev/null
@@ -1,64 +0,0 @@
-# IT4Innovations 2021
-# JK2021
-
-easyblock = 'CMakeMake'
-
-name = 'QMCPACK'
-version = '3.12.0'
-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.
-"""
-
-# vypada to, ze od 3.12.0 uz optimalizace na avx2 nedela trable?
-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 && ',
-]
-
-
-# prida nexus knihovny do PYTHONPATH
-modextrapaths = {'PYTHONPATH': 'nexus/lib'}
-
-sanity_check_paths = {
- 'files': ['bin/qmcpack'],
- 'dirs': ['bin'],
-}
-
-moduleclass = 'phys'