Dynamics of Condensed Matter
358cae4de3
Fix Wannier90 k-point export path for symmetry-reconstructed SCF MOs ( #5233 )
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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
2026-05-17 22:20:32 +02:00
Dynamics of Condensed Matter
daf821cd15
Reuse symmetry-reduced SCF MOs in the Wannier90 k-point export (H. Mirhosseini)
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Reuse symmetry-reduced SCF MOs in the Wannier90 k-point export.
2026-05-17 18:30:20 +02:00
Ole Schütt
04dd428432
Move do_regtest.py into tests dir
2023-09-27 11:17:40 +02:00
Matthias Krack
c60ebb48d6
Fix default for workbasedir (match target testclean)
2023-06-13 15:55:47 +02:00
Matthias Krack
e790daffb7
Ignore potential error
2023-06-12 10:51:09 +02:00
Ole Schütt
f136253457
Regtesting: Add check for tests that produce too much output
2023-05-04 01:26:18 +02:00
Ole Schütt
12c03de0ba
Reformat with black 23.3.0
2023-05-02 12:31:58 +02:00
Ole Schütt
444a873b46
Regtesting: Replace misused create_task with immediate await
2023-02-20 12:17:07 +01:00
Ole Schütt
75bc0d2dc3
Regtesting: Add Valgrind option
2023-02-01 12:53:00 +01:00
Ole Schütt
0e32797a76
Regtesting: Introduce tests/UNIT_TESTS file
2023-01-30 11:33:11 +01:00
Ole Schütt
530234f606
Regtesting: Fix issue with Python 3.6
2023-01-23 00:35:00 +01:00
Ole Schütt
ae35d1c90b
Regtesting: Fix DeprecationWarning
2023-01-22 19:47:37 +01:00
Ole Schütt
b01cdf04a1
Regtesting: Add check for slow tests
2023-01-20 12:02:28 +01:00
Ole Schütt
df34d87869
Regtesting: Add --smoketest option
2023-01-16 11:30:36 +01:00
Ole Schütt
1653b3b127
Remove deprecated do_regtest shell script
2023-01-16 10:49:14 +01:00
Matthias Krack
f710aec79e
Print system info with glibc version
2022-12-02 13:54:14 +01:00
Matthias Krack
72b5337cad
Print system info
2022-11-30 11:37:56 +01:00
Ole Schütt
1d3909a535
regtesting: Call nvidia-smi and rocm-smi when available
2022-10-25 21:29:47 +02:00
Matthias Krack
f72f471dbf
Add QS/regtest-gapw_xc to keepalive blacklist
2022-07-04 13:02:02 +02:00
Matthias Krack
8f7e570db5
Preserve suppression of keepalive mode after split of test directories
2022-06-07 17:46:28 +02:00
Matthias Krack
aaa3bad4b0
Adjust format for aligned printout
2022-06-07 13:39:05 +02:00
Ole Schütt
c95bc90b64
Shell: Extend input buffer to 1024 characters
2022-06-07 10:48:20 +02:00
Matthias Krack
a35688f3f2
Adaptations for Darwin
2022-05-18 17:32:31 +02:00
Ole Schütt
895ec07cf5
precommit: Upgrade to Ubuntu 22.04
2022-05-11 14:17:18 +02:00
Ole Schütt
ccdbba7e90
regtesting: Add --skipdir option to do_regtest.py
2022-05-09 18:37:48 +02:00
Alfio Lazzaro
c1a0131494
Update DBCSR v2.3.0-rc0 ( #2011 )
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* Update DBCSR
* Restore INTRINSICS flag
* Use ELPA library path without OpenMP
* Add fallow-argument-mismatch to FCFLAGS when GCC > 10
* Add DBM_HIP for HIP on NVIDIA device
* Force OFFLOAD_DGEMM when spla is not rebuilt
* Allow to set num_gpus via CLI
* Update DBCSR to v2.3.0-rc0
2022-03-28 13:47:09 +02:00
Ole Schütt
9f8b4e1b1e
regtesting: Print test values again to restore survey
2022-02-25 22:52:59 +01:00
Matthias Krack
a177d9ecd1
No keepalive mode for tests using libvori
2022-02-07 16:02:11 +01:00
Eisuke Kawashima
85e7b7d615
Python: PEP8 fixes ( #1926 )
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* fix [E401](https://github.com/PyCQA/pycodestyle/blob/2.8.0/docs/intro.rst#error-codes )
* fix [E711](https://github.com/PyCQA/pycodestyle/blob/2.8.0/docs/intro.rst#error-codes )
* fix [E713](https://github.com/PyCQA/pycodestyle/blob/2.8.0/docs/intro.rst#error-codes )
* fix [E722](https://github.com/PyCQA/pycodestyle/blob/2.8.0/docs/intro.rst#error-codes )
* fix [W601](https://github.com/PyCQA/pycodestyle/blob/2.8.0/docs/intro.rst#error-codes )
* fix [W605](https://github.com/PyCQA/pycodestyle/blob/2.8.0/docs/intro.rst#error-codes )
2022-02-03 11:35:01 +01:00
Eisuke Kawashima
19aad5a6bd
Fix various shellcheck warnings
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* fix [SC2006](https://github.com/koalaman/shellcheck/wiki/SC2006 )
* fix [SC2039](https://github.com/koalaman/shellcheck/wiki/SC2039 )
* fix [SC2071](https://github.com/koalaman/shellcheck/wiki/SC2071 )
* fix [SC2173](https://github.com/koalaman/shellcheck/wiki/SC2173 )
2022-01-28 11:55:35 +01:00
Ole Schütt
cbaf0f4606
regtesting: Add timeouts to shell communication
2022-01-11 18:08:51 +01:00
Ole Schütt
5a4eaeead9
regtesting: Use re.fullmatch for --restrictdir
2021-12-28 12:18:35 +01:00
Matthias Krack
60ac3bc967
make "pretty"
2021-12-10 11:54:27 +01:00
Matthias Krack
f19bc41fd7
Do not use shell mechanism for ec tests
2021-12-10 11:54:27 +01:00
Fabian Ducry
f45d5d9227
fix shebang -> /usr/bin/env python3
2021-11-24 16:09:42 +01:00
Matthias Krack
9a7b4d736b
Add flag for work base dir
2021-11-04 15:03:23 +01:00
Matthias Krack
08388a1bd5
Run tests in classic mode failing with keepalive
2021-11-04 10:37:11 +01:00
Matthias Krack
eb7a39737e
Use -n flag common to both mpiexec and srun
2021-11-03 11:07:37 +01:00
Ole Schütt
5fed491dca
regtesting: Fix Python 3.6 compatibility
2021-10-28 18:55:38 +02:00
Ole Schütt
8eae7e3658
regtesting: Fix OpenMPI compatibility
2021-10-28 18:55:38 +02:00
Ole Schütt
adbf7f0be0
regtesting: Ignore encoding errors
2021-10-28 18:55:38 +02:00
Ole Schütt
8802c890ea
regtesting: Replace status TIMEOUT with TIMED OUT
2021-10-28 18:55:38 +02:00
Ole Schütt
4ee6346eb2
regtesting: Remove dependency on typing_extensions
2021-10-28 18:55:38 +02:00
Ole Schütt
370690111b
regtesting: Add classic mode to do_regtest.py
2021-10-27 15:01:36 +02:00
Matthias Krack
47f9fa0235
Print info about OMP_STACKSIZE
2021-09-29 13:56:21 +02:00
Ole Schütt
2ff7a53c31
regtesting: Fix visible_gpu_devices
2021-07-05 14:30:20 +02:00
Ole Schütt
5929cfdf3e
regtesting: Set HIP_VISIBLE_DEVICES
2021-07-02 13:37:01 +02:00
Ole Schütt
6dcb27d01a
regtesting: Improve wrong result message
2021-06-08 15:49:46 +02:00
Ole Schütt
d4a823054a
Regtests: Optimize TEST_DIRS order
2021-06-04 16:34:52 +02:00
Ole Schütt
23844a3ef0
Docker: Use new do_regtest.py for Cuda test
2021-06-04 16:34:52 +02:00
