Activity for Iain Bethune
-
Iain Bethune committed [r18604]
Remove iceberg from the dashboard
-
Fix intent
-
Enable all XC_GRID smoothing schemes for 2nd deriv calculations (polarisation, tddfpt)
-
Turn off WF_INTERPOLATION to stabilise regtest in parallel
-
Remove Juqueen regtest, machine has been decommissioned...
-
Make test directory copy work on Mac
-
Bugfix wrong intent (#54, Vittorio Zecca) and fix some comment typos
-
Update reference values to account for previous fix
-
Bugfix (Vittorio Zecca, #53)
-
Resolve several issues identified by the NAG compiler (Fixes issue #52)
-
Tolerance tweak
-
IBM compiler should treat CP2K code as F2003
-
Rename EPCC intel regtesters in the dashboard
-
Update mac arch files to use libxcf03
-
Add libint to Mac arch files
-
All mac arch files have LIBXC installed in LIBXC_INCLUDE_DIR / LIBXC_LIB_DIR
-
Remove suppressions that are now worked around
-
Add reference, fix (some) conventions, update regtests
-
And another...
-
Remove unused dummy arguments
-
Projection-operator adiabatization (POD) method (Zdenek Futera)
-
Fix escape character for IBM compiler
-
Fix uninitialised value
-
Adapt auto-regtest for non-Linux OS
-
Add macOS sopt regtester
-
Better formatting for file names (Roland Fehren...
-
Don't call mpi_wtime() before MPI_Init() - unde...
-
Add Nico to regtest address book
-
Adjust tolerances (cdft)
-
Add missing elpa QR tests
-
Tweak tolerances
-
Fix compilation in serial path
-
Add optional QR step for ELPA diagonalization, ...
-
Fix for non-overlapped comms use of cp_fm_copy_...
-
Remove a spurious deallocate that crept in duri...
-
Overlap k-point comms (second attempt). Fixes ...
-
Revert r17762 for fix
-
Overlap communications to/from k-point groups
-
One more tolerance tweak
-
Relax some CDFT test tolerances
-
Adjust tolerance
-
serial mode treatment of mixed CDFT states, mor...
-
Fix memory leak
-
Splitting fm comms into start and finish functi...
-
Add libint, libxc to Mac ssmp arch file
-
Prettify
-
Update cdft tests to not use invalid wfn restar...
-
One more test tweak for pdbg
-
Rewrite full matrix redistribution using non-bl...
-
Update test tolerances for toolchain builds
-
One more tolerance tweak.
-
Address memory leaks and convention-test failur...
-
One more test tolerance tweak
-
Prettify
-
Fix a few more unused vars, and tweak test tole...
-
Fix unused variables in serial build
-
Constrained DFT implementation - see section QS...
-
Add __ACCELERATE to cp2k_flags list
-
Fix formatting
-
Add __ACCELERATE define to work around interfac...
-
Modernize the CP2K arch files for macOS (FX Cou...
-
Add Mac ssmp regtester (with some tests failing...
-
Use BSD-compatible arguments to cp in do_regtes...
-
Adding timeset/timestop to molden outputs, only...
-
Fix case of multiple dbcsr tests
-
Assert that the counter is properly set
-
Make DBCSR random matrices deterministic during...
-
Fix DBCSR defaults assertion
-
Remove debug write statement
-
Avoid int_4 index overflows for large grids wit...
-
Avoid out-of-bounds in molden output code
-
Compress molden MOs output, by limiting to 3 s....
-
Fix a typo and path (Rolf David)
-
Fix array overrun in MO output code (MattW). I...
-
Fix memory leak
-
Proper normalisation and fix-out-of-bounds (MattW)
-
Remove from test until molden output is fully w...
-
Better fix (make MOS_MOLDEN default to off)
-
Only output molden-format MOs if print key is s...
-
Molden MOs output - spherical->cartesian transf...
-
Make molden MOs output appear at print level HI...
-
Remove an unused dummy argument
-
Write MOs in molden format for visualisation
-
Relax one regtest slightly
-
Workaround for XLF, while allowing use of speci...
-
Set execute bit on script
-
Escape $FC_native for the generated Makefile
-
Replace 'echo -e' with printf to avoid shell in...
-
Make autotune_grid build scripts more general
-
Enable molden output from vibrational analysis ...
1 >
