Update PSI regression tester to GFortran 7.3.0 and libxc 4.2.3
Adjust tolerance
conventions
coding conventions
correct previous commit
some patches on embedding
Adjust tolerance.
KG: towards atomic integration grid
Adjust tolerance.
Adjust tolerance
Stabilize c8_broy_gapw_all_xashh.inp test.
Stabilize he32_only_worm_restart.inp test.
Makefile: Pass -nogit to do_regtest.
Docker: Exclude some more dirs from rsync.
Adjust tolerances, stabilize PIMD test.
PAO: Add citation
Disable k-point extrapolation tests
Remove iceberg from the dashboard
docker: fix python test
Cube I/O: Prettify
Cube I/O: Add input option to disable MPI I/O
Dashboard: Reduce retrieval traffic further
Dashboard: Retrieve reports with ETag conditional request.
Update FreeBSD arch files, PR on Github #14 by yurivict
Add missing -lfftw3_omp to arch/FreeBSD-libint-gfortran.ssmp, Github PR #13 by yurivict
Regtests: Remove duplicated test.
BugFix: Avoid conditional jump on uninitialized variable and adjust test tolerance.
Extrapolation methods for k-points: USE_GUESS, LINEAR_P, USE_PREV_P,
Tune tol
Adjust tol
coding standards
prettify
embedding potential as simple grid in output
More STO expansions: now covers all ADF basis sets
DBCSR-Tensor: Make consistent release of the MPI comm within the DBCSR library
Fix intent
Remove Intel 17.0.1 regtest from the dashboard
Fix TDDFPT oscillator strengths and print them in scientific format
Quickstep: STO-NG basis sets
Document new SIRIUS and JSON flags.
Input Description Change (Jinggang)
Fix url for DFT-D3
libcusmm: Add kernel parameters (Fabian Ducry)
cuda: fix parameters_K20X.txt
Update the name of the test on the dashboard
Fix ID of the dashboard test
Add regtest with Intel 18.0.3 on Swan
One more fix to make Intel 18.0.3 working
Fix a bug in dbcsr API
bugfix and cleanup [Felix Uhl]
dashboard: fix plot parsing
docker: add revision to coverage report
dashboard: enable plots also for regtest reports
Using a thermal gaussian free particle distribution for initializing helium coordinates [Felix Uhl]
dashboard: add plot to coverage test
dashboard: re-enable coverage-pdbg, remove old entries
Fix coverage tests.
Remove specific CP2K functions from the DBCSR API
Fix conventions
Fix aiida-cp2k test
Remove unsed variable
Fix bug due to misuse of MINLOC
adjust tolerances
conventions: ignore realloc-lhs warnings
Workaround for uninitialized warning
toolchain: remove -Werror=realloc-lhs-all from optimized builds as with GCC 8 it requires -finline-matmul-limit=0
First step towards CP2K-SIRIUS interface
toolchain: Update to GCC 8.2.0
adjust tolerances
fix
manual: Remove revision from subpages
adjust tolerances
k-points for low-scaling RPA. Todo before useful: (1) kpoints in HFX (2)
Dashboard: Add manual test.
Dashboard: Add Ubuntu test.
toolchain: assume system openblas is threaded, part 2
toolchain: assume system openblas is threaded
docker: harmonize working dirs
docker: Update toolchain also in non-regtest tests.
docker: Update toolchain before running tests.
do_regtest: Use normal copy when inside Docker
toolchain: Check age of lock file.
toolchain: Move package versions into install scripts.
toolchain: always link libint statically
Abort with a meaningful message in case of int_8 overflow during ERI's compression
toolchain: remove static libxsmm kernels
Enable all XC_GRID smoothing schemes for 2nd deriv calculations (polarisation, tddfpt)
Increase tol
Revert address_kind to file_offset for MPI-file related functions
Consider the case that git is not installed
Print info if git version is too old
Add git support (use flag -cp2kdir cp2k/cp2k with git if needed and -nogit to suppress git pull)
Turn off WF_INTERPOLATION to stabilise regtest in parallel
Exclude test wB97X-V is libxc is not available
Correct mixed up scaling parameters in wB97X-V functional
Correct definition of wB97X-V functional in test (Yuezhi Mao)
Update description