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New easyblock for building QuantumESPRESSO with CMake #3257

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Merged
ocaisa merged 19 commits into from
Apr 5, 2024
Merged

New easyblock for building QuantumESPRESSO with CMake #3257

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bf23929
Added easyblock for QE with cmake
Crivella Mar 14, 2024
28bbe87
Plugin binaries already added in the _add_XXX methods
Crivella Mar 14, 2024
2a81407
Added fix for intel toolchain
Crivella Mar 15, 2024
1337fcc
pre-commit hooks
Crivella Mar 15, 2024
4621fb7
Linting + moved ignored tests to config files
Crivella Mar 18, 2024
ee3695f
Reuse message
Crivella Mar 18, 2024
f4b87a6
Linting
Crivella Mar 18, 2024
c526f3f
Merge branch 'easybuilders:develop' into feature-qe-cmake-eblock
Crivella Mar 19, 2024
ac204f4
Using `env.setvar` instead of `os.environ`
Crivella Mar 21, 2024
b3759f5
Added possibility to install with pre-downloaded submodules
Crivella Mar 22, 2024
a91fabe
Fixed flags
Crivella Mar 22, 2024
7433a5e
Ensure that options can also be disabled (plus error in compilation o…
Crivella Mar 25, 2024
e14ec14
Update easybuild/easyblocks/q/quantumespressocmake.py
Crivella Apr 5, 2024
311a819
Linting and version check
Crivella Apr 5, 2024
c9c8bc2
Fixed logic
Crivella Apr 5, 2024
0e0f27c
Lint
Crivella Apr 5, 2024
53b54bf
Getting `nprocs` for test only in one place
Crivella Apr 5, 2024
edcfec4
Check for QE < 7.3.1 on configmake easyblock
Crivella Apr 5, 2024
a1cbcad
Update easybuild/easyblocks/q/quantumespresso.py
Crivella Apr 5, 2024
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6 changes: 6 additions & 0 deletions easybuild/easyblocks/q/quantumespresso.py
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Original file line number Diff line number Diff line change
Expand Up @@ -367,6 +367,12 @@ def _adjust_compiler_flags(self, comp_fam):
def configure_step(self):
"""Custom configuration procedure for Quantum ESPRESSO."""

if LooseVersion(self.version) >= LooseVersion("7.3.1"):
raise EasyBuildError(
"QuantumESPRESSO 7.3.1 and later are not supported with the this easyblock (ConfigureMake), " +
"use the EB_QuantumESPRESSOcmake (CMakeMake) easyblock instead."
)

# compose list of DFLAGS (flag, value, keep_stuff)
# for guidelines, see include/defs.h.README in sources
self.dflags = []
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