Activity for cp2k
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Matthias Krack committed [r18621]
Update PSI regression tester to GFortran 7.3.0 and libxc 4.2.3
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Adjust tolerance
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Vladimir Rybkin committed [r18619]
conventions
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coding conventions
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correct previous commit
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some patches on embedding
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Ole Schütt committed [r18615]
Adjust tolerance.
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Juerg Hutter committed [r18614]
KG: towards atomic integration grid
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Adjust tolerance.
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Adjust tolerance
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Stabilize c8_broy_gapw_all_xashh.inp test.
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Stabilize he32_only_worm_restart.inp test.
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Makefile: Pass -nogit to do_regtest.
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Docker: Exclude some more dirs from rsync.
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Adjust tolerances, stabilize PIMD test.
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PAO: Add citation
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Disable k-point extrapolation tests
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Iain Bethune committed [r18604]
Remove iceberg from the dashboard
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docker: fix python test
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Nico Holmberg committed [r18602]
Cube I/O: Prettify
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Cube I/O: Add input option to disable MPI I/O
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Dashboard: Reduce retrieval traffic further
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Dashboard: Retrieve reports with ETag conditional request.
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Alfio Lazzaro committed [r18598]
Update FreeBSD arch files, PR on Github #14 by yurivict
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Add missing -lfftw3_omp to arch/FreeBSD-libint-gfortran.ssmp, Github PR #13 by yurivict
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Andreas Gloess committed [r18596]
Regtests: Remove duplicated test.
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BugFix: Avoid conditional jump on uninitialized variable and adjust test tolerance.
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Extrapolation methods for k-points: USE_GUESS, LINEAR_P, USE_PREV_P,
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Tune tol
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Adjust tol
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coding standards
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prettify
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embedding potential as simple grid in output
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More STO expansions: now covers all ADF basis sets
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DBCSR-Tensor: Make consistent release of the MPI comm within the DBCSR library
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Fix intent
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Remove Intel 17.0.1 regtest from the dashboard
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Sergey Chulkov committed [r18584]
Fix TDDFPT oscillator strengths and print them in scientific format
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Quickstep: STO-NG basis sets
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Document new SIRIUS and JSON flags.
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Input Description Change (Jinggang)
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Fix url for DFT-D3
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libcusmm: Add kernel parameters (Fabian Ducry)
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cuda: fix parameters_K20X.txt
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Update the name of the test on the dashboard
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Fix ID of the dashboard test
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Add regtest with Intel 18.0.3 on Swan
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One more fix to make Intel 18.0.3 working
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Fix a bug in dbcsr API
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Harald Forbert committed [r18572]
bugfix and cleanup [Felix Uhl]
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dashboard: fix plot parsing
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docker: add revision to coverage report
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dashboard: enable plots also for regtest reports
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Using a thermal gaussian free particle distribution for initializing helium coordinates [Felix Uhl]
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dashboard: add plot to coverage test
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dashboard: re-enable coverage-pdbg, remove old entries
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Fix coverage tests.
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Remove specific CP2K functions from the DBCSR API
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Fix conventions
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Fix aiida-cp2k test
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Remove unsed variable
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Fix bug due to misuse of MINLOC
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adjust tolerances
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conventions: ignore realloc-lhs warnings
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Workaround for uninitialized warning
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toolchain: remove -Werror=realloc-lhs-all from optimized builds as with GCC 8 it requires -finline-matmul-limit=0
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First step towards CP2K-SIRIUS interface
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toolchain: Update to GCC 8.2.0
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adjust tolerances
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Jan Wilhelm committed [r18552]
fix
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manual: Remove revision from subpages
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adjust tolerances
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k-points for low-scaling RPA. Todo before useful: (1) kpoints in HFX (2)
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Dashboard: Add manual test.
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Dashboard: Add Ubuntu test.
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toolchain: assume system openblas is threaded, part 2
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toolchain: assume system openblas is threaded
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docker: harmonize working dirs
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docker: Update toolchain also in non-regtest tests.
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docker: Update toolchain before running tests.
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do_regtest: Use normal copy when inside Docker
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toolchain: Check age of lock file.
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toolchain: Move package versions into install scripts.
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toolchain: always link libint statically
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Abort with a meaningful message in case of int_8 overflow during ERI's compression
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toolchain: remove static libxsmm kernels
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Enable all XC_GRID smoothing schemes for 2nd deriv calculations (polarisation, tddfpt)
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Increase tol
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Revert address_kind to file_offset for MPI-file related functions
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Consider the case that git is not installed
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Print info if git version is too old
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Add git support (use flag -cp2kdir cp2k/cp2k with git if needed and -nogit to suppress git pull)
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Turn off WF_INTERPOLATION to stabilise regtest in parallel
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Exclude test wB97X-V is libxc is not available
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Correct mixed up scaling parameters in wB97X-V functional
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Correct definition of wB97X-V functional in test (Yuezhi Mao)
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Update description
