From abe0e4a429eabcb4243cff5b9a852455e4307409 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Luk=C3=A1=C5=A1=20Krup=C4=8D=C3=ADk?= <lukas.krupcik@vsb.cz>
Date: Thu, 7 May 2020 09:28:00 +0200
Subject: [PATCH] 	modified:   c/CP2K/CP2K-7.1-intel-2020a.eb 	new
 file:   g/GPAW/GPAW-20.1.0-intel-2020a-Py-3.7.eb 	new file:  
 l/LAMMPS/LAMMPS-20200505-intel-2020a.eb

---
 c/CP2K/CP2K-7.1-intel-2020a.eb           | 10 ++---
 g/GPAW/GPAW-20.1.0-intel-2020a-Py-3.7.eb | 56 ++++++++++++++++++++++++
 l/LAMMPS/LAMMPS-20200505-intel-2020a.eb  | 54 +++++++++++++++++++++++
 3 files changed, 113 insertions(+), 7 deletions(-)
 create mode 100644 g/GPAW/GPAW-20.1.0-intel-2020a-Py-3.7.eb
 create mode 100644 l/LAMMPS/LAMMPS-20200505-intel-2020a.eb

diff --git a/c/CP2K/CP2K-7.1-intel-2020a.eb b/c/CP2K/CP2K-7.1-intel-2020a.eb
index ebe13114..359efcef 100644
--- a/c/CP2K/CP2K-7.1-intel-2020a.eb
+++ b/c/CP2K/CP2K-7.1-intel-2020a.eb
@@ -14,13 +14,9 @@ toolchainopts = {'pic': True}
 
 source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s.0/']
 sources = [SOURCELOWER_TAR_BZ2]
-patches = [
-    'CP2K-2.4.0-fix_compile_date_lastsvn.patch',
-]
-checksums = [
-    'af803558e0a6b9e9d9ce8a3ab955ba32bacd179922455424e061c82c9fefa34b',  # cp2k-6.1.tar.bz2
-    '02475cbe24c8d4ba27037c826adf8a534cad634c3c4e02c21d743f5284516bda',  # CP2K-2.4.0-fix_compile_date_lastsvn.patch
-]
+#patches = [
+#    'CP2K-2.4.0-fix_compile_date_lastsvn.patch',
+#]
 
 dependencies = [
     ('Libint', '1.1.6'),
diff --git a/g/GPAW/GPAW-20.1.0-intel-2020a-Py-3.7.eb b/g/GPAW/GPAW-20.1.0-intel-2020a-Py-3.7.eb
new file mode 100644
index 00000000..eed120ef
--- /dev/null
+++ b/g/GPAW/GPAW-20.1.0-intel-2020a-Py-3.7.eb
@@ -0,0 +1,56 @@
+# JH 2020
+
+easyblock = "PythonPackage"
+
+name = 'GPAW'
+version = '20.1.0'
+versionsuffix = '-Py-3.7'
+
+homepage = 'https://wiki.fysik.dtu.dk/gpaw/'
+description = """GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW)
+ method and the atomic simulation environment (ASE). It uses real-space uniform grids and multigrid methods or
+ atom-centered basis-functions."""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+toolchainopts = {'usempi': True, 'openmp': False}
+
+source_urls = [PYPI_LOWER_SOURCE]
+sources = [SOURCELOWER_TAR_GZ]
+patches = [
+    ('GPAW-20.1.0-Add-Easybuild-configuration-files.patch', 1),
+    ('GPAW-20.1.0-Wrap-pragma-omp-simd-in-ifdef-_OPENMP-blocks.patch', 1),
+]
+checksums = [
+    'c84307eb9943852d78d966c0c8856fcefdefa68621139906909908fb641b8421',  # gpaw-20.1.0.tar.gz
+    # GPAW-20.1.0-Add-Easybuild-configuration-files.patch
+    '1231ef113f8c46c1f37bf4e544d792fd75dd8965053f792cac5794cb84af8276',
+    # GPAW-20.1.0-Wrap-pragma-omp-simd-in-ifdef-_OPENMP-blocks.patch
+    'bf0e0179ce9261197a10a3a934ce3a8d46489b635a3130a5ceb2fe0fee67bb14',
+]
+
+# libvdwxc is not a dependency of the intel build, as it is incompatible with the Intel MKL.
+dependencies = [
+    ('Py', '3.7', '', True),
+    ('scipy', '1.3.3', versionsuffix, True),
+    ('ASE', '3.18.1', versionsuffix, True),
+    ('libxc', '4.3.4'),
+    ('GPAW-setups', '0.9.9672', '', True),
+]
+
+prebuildopts = 'GPAW_CONFIG=doc/platforms/Linux/EasyBuild/config_intel.py'
+preinstallopts = prebuildopts
+
+download_dep_fail = True
+use_pip = True
+sanity_pip_check = True
+
+# required because we're building a Python package using Intel compilers on top of Python built with GCC.
+check_ldshared = True
+
+sanity_check_paths = {
+    'files': ['bin/gpaw%s' % x for x in ['', '-analyse-basis', '-basis', '-mpisim', '-plot-parallel-timings',
+                                         '-runscript', '-setup', '-upfplot']],
+    'dirs': ['lib/python3.7/site-packages']
+}
+
+moduleclass = 'chem'
diff --git a/l/LAMMPS/LAMMPS-20200505-intel-2020a.eb b/l/LAMMPS/LAMMPS-20200505-intel-2020a.eb
new file mode 100644
index 00000000..7eb03606
--- /dev/null
+++ b/l/LAMMPS/LAMMPS-20200505-intel-2020a.eb
@@ -0,0 +1,54 @@
+# IT4Innovations 2020
+
+easyblock = 'CmdCp'
+
+name = 'LAMMPS'
+version = '20200505'
+
+homepage = 'http://lammps.sandia.gov'
+description = """LAMMPS is a classical molecular dynamics code,
+and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.
+Has potentials for solid-state materials (metals, semiconductors) and soft
+matter (biomolecules, polymers) and coarse-grained or mesoscopic systems.
+It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic,
+meso, or continuum scale.
+"""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+
+source_urls = ['https://github.com/lammps/lammps/archive']
+sources = ['patch_5May2020.tar.gz']
+
+dependencies = [
+    ('tbb', '2017.6.196', '', True),
+    ('gperftools', '2.7', '', True),
+]
+
+builddependencies = [
+#    ('Py', '3.6', '',  True),
+    ('CMake', '3.13.1', '', True),
+]
+
+# deprecated MEAM, REAX
+
+local_commands = "cd src && "
+local_commands += "make yes-kokkos && make yes-user-meamc && "
+local_commands += "make yes-user-phonon && make yes-misc && "
+local_commands += "make yes-kspace && make yes-manybody && make yes-molecule && "
+local_commands += "make yes-qeq && make yes-rigid && make yes-user-misc && "
+local_commands += "make yes-user-reaxc && make yes-user-omp && "
+local_commands += "make yes-spin && make yes-user-diffraction && "
+local_commands += "make -j 16 intel_cpu_intelmpi && mv lmp_intel_cpu_intelmpi lammps"
+
+cmds_map = [('.*', local_commands)]
+
+files_to_copy = [
+    (['src/lammps'], 'bin'),
+]
+
+sanity_check_paths = {
+    'files': ['bin/lammps'],
+    'dirs': [''],
+}
+
+moduleclass = 'chem'