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• ecf85abd64 Merge branch 'sum_band_merge1' into 'develop' giannozz 2024-06-27 20:17:16 +0000
• 28df2d7561 Unitialized variable Contrary to expectations, the debug compiler options setting uninitialized variables to NaN never caught uninitialized variable "etxcc" ! Paolo Giannozzi 2024-06-27 18:00:28 +0200
• 6adb24e776 Step 1 towards sum_band merge Paolo Giannozzi 2024-06-27 16:45:42 +0200
• 3126540e10 Merge branch 'hide_mpi_apis' into 'develop' Pietro Delugas 2024-06-27 09:54:32 +0000
• e6751113ab avoid exposure of parallel_include in mp module in Utilxlib pietrodelugas 2024-06-12 11:44:55 +0200
• 57b96a0fd9 Merge branch 'cuda-sumband-again' into 'develop' giannozz 2024-06-24 12:53:34 +0000
• c450818bf8 Remove a loop collapse in spin-orbit case This looks to me like a bug: a perfectly legitimate collapse(2) collapses the calculation as well. The previous cuda fortran code also did not collapse the two loops. so it is quite possible that the problem was already present Paolo Giannozzi 2024-06-23 18:03:19 +0200
• dd0ba97fdb More DEVICE variables replaced by ACC Variables becsum, ebecsum are computed on GPU in sum_band but I am not convinced it is worth the effort and the additional complexity Paolo Giannozzi 2024-06-23 11:43:27 +0200
• b5817a4f78 More DEVICE variables replaced by ACC Paolo Giannozzi 2024-06-22 11:58:06 +0200
• 626d313504 Merge branch 'hm/0_q-points' into 'develop' Sabyasachi Tiwari 2024-06-20 20:14:51 +0000
• dd0ce47a20 Fixed the issue causing '0 q-points' to always be printed. h-m0r1 2024-06-20 13:20:56 -0500
• e5cafa3c96 Cleanup Paolo Giannozzi 2024-06-20 12:48:58 +0200
• c849bbbe10 More CUDA Fortran removal Paolo Giannozzi 2024-06-20 12:20:01 +0200
• 95ce277822 More CUDA Fortran removal from sum_band_gpu Paolo Giannozzi 2024-06-20 12:10:04 +0200
• c813a52971 Merge branch 'remove-cuda-sumband' into 'develop' giannozz 2024-06-20 09:01:34 +0000
• 41d50a72ca MKL detection with the new Intel compiler Not sure how well it will work, but for sure better than before Paolo Giannozzi 2024-06-20 10:23:04 +0200
• 989a372714 Stop if task groups are set on GPU execution (does not work) Paolo Giannozzi 2024-06-19 12:37:19 +0200
• 5f5c1062fb Merge branch 'mingw-fix' into 'develop' Ye Luo 2024-06-18 18:33:06 +0000
• b79271710e Incorrect stress with OpenMP after recent commit Paolo Giannozzi 2024-06-18 15:19:30 +0200
• 65114bfb2b COPY if CREATE_LINK fails مهدي شينون (Mehdi Chinoune) 2024-06-18 08:05:13 +0100
• eaa131c9de Fix installing C libraries مهدي شينون (Mehdi Chinoune) 2024-06-11 17:24:24 +0100
• 8dc4f621e0 Merge branch 'small-fixes-again' into 'develop' giannozz 2024-06-17 18:59:36 +0000
• 509ebf0fd0 Start replacing CUDA Fortran with ACC in sum_band Paolo Giannozzi 2024-06-17 20:57:08 +0200
• 33df1434f6 More complete coverage of error cases Paolo Giannozzi 2024-06-17 12:24:08 +0200
• ae95936b19 Revert "Late change for GIPAW" Paolo Giannozzi 2024-06-17 12:02:11 +0200
• 47d40ea77f Checking checks Paolo Giannozzi 2024-06-15 03:56:14 +0200
• 2edd57147e Late change for GIPAW Git submodule for GIPAW updated. Not sure whether it works now, though. It should have been done prior to the 7.3.1 release. Closes issue #696. Paolo Giannozzi 2024-06-15 01:47:47 +0200
• 5c6e25a7d5 New check == bad check In addition to wrongly calling "errore", the recently added check may signal as incorrect the correct case of more pools than k-points. Reverting to a warning. Paolo Giannozzi 2024-06-15 01:45:09 +0200
• b89b6be313 Merge branch 'small-changes' into 'develop' giannozz 2024-06-14 20:27:23 +0000
• 61acd726c2 Merge branch 'requests' into 'develop' giannozz 2024-06-14 20:27:03 +0000
• 1b7a3131ee In spite of the skeptical check, PAW electron-phonon works Paolo Giannozzi 2024-06-14 17:50:39 +0200
• 3e1ea72d92 Including omp_lib module without -openmp flag breaks compilation with ifort Lorenzo Paulatto (naquite) 2024-06-14 10:09:45 +0200
• 6600661df1 fixed conflict, this time for real Lorenzo Paulatto (naquite) 2024-06-14 08:57:41 +0200
• 8e7d8abf7e Merge branch 'develop' of gitlab.com:QEF/q-e into develop Lorenzo Paulatto (naquite) 2024-06-14 08:50:42 +0200
• 4b3c8dec97 Merge branch 'jml_ahc' into 'develop' Jae-Mo Lihm 2024-06-13 20:07:41 +0000
• 6b58531a8f Removal of unused variables Paolo Giannozzi 2024-06-13 21:39:07 +0200
• 69ef2eee32 Updated Paolo Giannozzi 2024-06-13 21:38:30 +0200
• 1887389486 Updated Paolo Giannozzi 2024-06-13 21:37:44 +0200
• 99bb40dc16 Recently added check wasn't checking anything Paolo Giannozzi 2024-06-13 21:36:36 +0200
• 67199d4c8b Test for constrained magnetization updated after last commit Paolo Giannozzi 2024-06-13 21:35:31 +0200
• 57172f839f Merge branch 'che-stress' into 'develop' giannozz 2024-06-12 20:56:41 +0000
• 5b3252f6ce Release notes Paolo Giannozzi 2024-06-12 22:18:44 +0200
• 229c40ce74 Useless factor, noticed by Tae Yun Kim, removed - Closes issue #682 Paolo Giannozzi 2024-06-12 21:39:59 +0200
• b34f5bbaa5 Apparently the code does not stop if there are zero plane waves, but it should Paolo Giannozzi 2024-06-12 21:32:28 +0200
• 342998a49d More stress cleanup Paolo Giannozzi 2024-06-12 21:32:11 +0200
• 57ad941176 Merge branch 'allow_meta_xctype' into 'develop' giannozz 2024-06-12 18:41:15 +0000
• 45336b18a3 Merge branch 'simplify-macro' into 'develop' giannozz 2024-06-12 18:40:54 +0000
• cac342cf20 Merge branch 'mpi_module_visible' into 'develop' Pietro Delugas 2024-06-12 09:32:01 +0000
• a16a3d5115 Use rand/srand instead of random/srandom on Windows مهدي شينون (Mehdi Chinoune) 2024-06-11 16:18:53 +0100
• 016cd806c2 Formatting Ye Luo 2024-06-06 22:55:06 -0500
• 0fbecaf3d4 update macro. Ye Luo 2024-06-06 22:54:57 -0500
• 2c9a34a58b makes public the link to mpi_fortran in Utilxlib Pietro Delugas 2024-06-06 23:00:20 +0200
• 03321db214 Change creterion for collinear magnetism. rmasuki 2024-06-06 14:55:04 +0900
• 3d33307894 Allow meta-ggas with a hybrid, exchange correlation type William Dawson 2024-06-04 17:11:25 +0900
• 83f7bf651c Merge branch 'fix_stres_mgga' into 'develop' giannozz 2024-05-31 18:02:52 +0000
• ced411d659 Cleanup Paolo Giannozzi 2024-05-31 19:55:14 +0200
• ea1619cf45 a fix in stres_mgga fabrizio22 2024-05-31 18:25:53 +0200
• ae6f467743 Diagonal stress simplified (?) Paolo Giannozzi 2024-05-31 17:16:10 +0200
• de2315b53c Merge branch 'pietrodelugas-develop-patch-48ee' into 'develop' Pietro Delugas 2024-05-31 14:48:10 +0000
• b932582f99 Update 2 files Pietro Delugas 2024-05-31 13:53:22 +0000
• 0811f69a1c Merge branch 'new_tags4pipelines' into 'develop' Pietro Delugas 2024-05-31 13:45:30 +0000
• 562c4cec7a add new CI tags for public instance runners Pietro Delugas 2024-05-31 15:11:31 +0200
• b0e2666ef9 Merge branch 'no_reduction' into 'develop' giannozz 2024-05-31 09:55:19 +0000
• e993bae095 Workaround was not working Paolo Giannozzi 2024-05-31 11:42:20 +0200
• 196e67812f nvfortran v.22 doesn't like reductions on an array Paolo Giannozzi 2024-05-31 10:46:48 +0200
• 7579622a4c Merge branch 'some-gpu-stuff' into 'develop' giannozz 2024-05-31 08:07:06 +0000
• d0dcb59c2e d0 => _dp Paolo Giannozzi 2024-05-30 16:23:52 +0200
• 09bfee6e06 Example for XANES does not do what it should Paolo Giannozzi 2024-05-30 13:57:55 +0200
• db543d74bb Kinetic stress simplified Kinetic term of stress simplified, CPU and GPU execustions made more uniform Paolo Giannozzi 2024-05-30 13:39:49 +0200
• 4e2cea128d Useless, commented-out lines removed Paolo Giannozzi 2024-05-30 13:39:04 +0200
• 85af305913 CP with CG crash for large runs and ifort Yet another instance of stack overflow with ifort, this time in CP with CG. Solved (?) by avoiding a copy to a large temporary array used for GPUs Paolo Giannozzi 2024-05-30 13:36:47 +0200
• d2741ace7a Merge branch 'sabyadk/fix_errors' into 'develop' Sabyasachi Tiwari 2024-05-29 19:33:58 +0000
• 55e63b3337 Fixing segmentation faults and reverting !62 partially Sabyasachi Tiwari 2024-05-29 19:33:58 +0000
• 7afb50c83d Allow for more atoms to be printed in LR-cDFT Eric Macke 2024-05-29 16:13:08 +0200
• daa9dda091 Merge branch q-e:develop into orbital-resolved-U-NC MackeEric 2024-05-29 13:54:46 +0000
• 7910faae57 Merge branch 'workaround-gfortran-bug' into 'develop' Ye Luo 2024-05-28 17:51:30 +0000
• a7c181e489 Fixes relax-extfor failure. Ye Luo 2024-05-24 16:44:15 -0500
• a8c4cf8e1a Discard symmetries with time-reversal in collinear case. rmasuki 2024-05-24 16:40:47 +0900
• d184bee21c Merge branch 'no-metagga-upf' into 'develop' giannozz 2024-05-22 17:34:31 +0000
• 618010cf79 More problems with atom symbols All atomic symbols derived from "atm" changed to LEN=6 - Fixes #686 Paolo Giannozzi 2024-05-22 19:28:57 +0200
• 31e290d6e0 Merge branch 'no-metagga-upf' into 'develop' giannozz 2024-05-22 17:02:27 +0000
• fc146b3d9d UPF files with meta-GGA info not yet ready ld1.x should not write UPF PP pretending to contain metaGGA info - fixes #688 Paolo Giannozzi 2024-05-22 18:41:48 +0200
• a95fb12bf6 Merge branch 'hm/sparse-ir' into 'develop' Sabyasachi Tiwari 2024-05-21 18:09:51 +0000
• 17454e356b Implementation of the sparse-ir technique Hitoshi Mori 2024-05-21 18:09:50 +0000
• 6d758c6507 Merge branch 'fix-exx-restart' into 'develop' Ye Luo 2024-05-21 03:49:35 +0000
• 7e2d19cfb8 fix uspp-k-restart test. Ye Luo 2024-05-20 22:45:09 -0500
• 721340495b Merge branch 'fix-race-stress' into 'develop' Ye Luo 2024-05-21 03:43:57 +0000
• 3563772f09 Fix OpenMP data race in stress. Ye Luo 2024-05-20 19:29:21 -0500
• cbd9f92eca Merge branch 'deactivate-no-ready-tests' into 'develop' Ye Luo 2024-05-20 20:29:20 +0000
• 5948641c37 Disable test not ready for ctest. Ye Luo 2024-05-20 15:27:05 -0500
• c44ccf0c47 Merge branch 'jml/wfpt_fix' into 'develop' Sabyasachi Tiwari 2024-05-16 14:43:53 +0000
• 43d5899c92 Update printing of WFPT self-energy Jae-Mo Lihm 2024-05-16 14:43:53 +0000
• 9c096d9ea6 Merge branch 'develop' into 'develop' giannozz 2024-05-14 06:18:29 +0000
• 66839154bd Inverted indices in a recent commit Paolo Giannozzi 2024-05-14 08:15:41 +0200
• db3021c231 Merge branch 'dfpt_bands_fix' into 'develop' giannozz 2024-05-13 17:28:53 +0000
• 9c870f6dcf Merge branch 'develop' into 'dfpt_bands_fix' giannozz 2024-05-13 17:27:14 +0000
• 93951b9fa4 Merge branch 'further_evc' into 'develop' giannozz 2024-05-13 17:25:14 +0000
• 00dcf20c87 Merge branch 'atomic_wfc_mod' into 'develop' giannozz 2024-05-13 17:24:57 +0000
• 448dc63c90 Merge branch 'ZG' into 'develop' Sabyasachi Tiwari 2024-05-13 16:51:21 +0000
• a66e0cb8e0 Minor changes: Alph parameter added in ASDM, and change prefix in ZG-scf for multiple temperatures. Marios Zacharias 2024-05-13 16:51:21 +0000