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improve QuantumESPRESSO easyblock by cleaning up and extending configure step + running test suite #3241

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Merged
ocaisa merged 39 commits into from
Mar 19, 2024
Merged

improve QuantumESPRESSO easyblock by cleaning up and extending configure step + running test suite #3241

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6d255dc
Modularizing QE easyblock, and making sure every version uses correct…
Crivella Feb 29, 2024
ea27b0c
Adjusted and tested eb with most versions of QE from 5.x to 7.x
Crivella Mar 1, 2024
0805ae4
linting
Crivella Mar 1, 2024
888f966
Using only one variable for dflags/repls/external_libs and removed f-…
Crivella Mar 4, 2024
2115fef
Removed inline returns
Crivella Mar 4, 2024
4727bef
Removed superfluos comments
Crivella Mar 4, 2024
d64c520
Removed redundant `extra_libs`
Crivella Mar 4, 2024
25eea48
Update easybuild/easyblocks/q/quantumespresso.py
Crivella Mar 5, 2024
96ededc
More fixes
Crivella Mar 5, 2024
48e6406
Merge branch 'feature-improve_qe_eblock' of github.com:Crivella/easyb…
Crivella Mar 5, 2024
8c4bd0d
Fixed line length
Crivella Mar 5, 2024
03693db
Missed f-strings
Crivella Mar 5, 2024
a4c79f3
Added running QE test-suite in `test_step`
Crivella Mar 6, 2024
b67a3c7
linting
Crivella Mar 6, 2024
730592b
Update easybuild/easyblocks/q/quantumespresso.py
Crivella Mar 6, 2024
d09af58
Update easybuild/easyblocks/q/quantumespresso.py
Crivella Mar 6, 2024
2344c12
Update easybuild/easyblocks/q/quantumespresso.py
Crivella Mar 6, 2024
59ce6d2
Update easybuild/easyblocks/q/quantumespresso.py
Crivella Mar 6, 2024
10fab21
Fixed compatibility with libxc
Crivella Mar 6, 2024
a3a7a4a
Linting + fix for intel compilation with wannier 90
Crivella Mar 6, 2024
2edc824
Fixed needed for running test-suite on qe<7.0
Crivella Mar 6, 2024
3b4bc09
Made installation of FoX gipaw and wannier90 customizable
Crivella Mar 7, 2024
4ebbf52
Made installation of EPW customizable + check on QE version >= 6.0
Crivella Mar 7, 2024
f7858a9
Made test_suite targets and allowed failures customizable.
Crivella Mar 7, 2024
0c7aff8
Fixed cfg assignment and improved logging
Crivella Mar 7, 2024
4d77c5b
Added test to allowed failures and reasons in comments
Crivella Mar 7, 2024
13770af
Added fix foe wannier90.x being a broken symlink in QE==7.3.0
Crivella Mar 8, 2024
fa11d73
Fixed version for equality
Crivella Mar 8, 2024
9441a29
Check for link existing + linting
Crivella Mar 8, 2024
28e3e23
Change log.error to warning
Crivella Mar 8, 2024
a5647f3
Update easybuild/easyblocks/q/quantumespresso.py
ocaisa Mar 8, 2024
ad3508b
Update easybuild/easyblocks/q/quantumespresso.py
ocaisa Mar 8, 2024
f182aea
Don't raise an error just because there are some test failures
ocaisa Mar 8, 2024
72256de
FIX - test_suite started using NPROCS only after 7.2
Crivella Mar 9, 2024
7074b6d
FIX NETWORK_PSEUDO need patching also in QE 7.0
Crivella Mar 9, 2024
d349900
Fixed wrong if logic
Crivella Mar 12, 2024
42b8310
Added maximum number of failures on non ignored tests
Crivella Mar 12, 2024
abc63b6
Fixed wrong name
Crivella Mar 14, 2024
7ad0303
Update easybuild/easyblocks/q/quantumespresso.py
ocaisa Mar 15, 2024
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