Activity for Joost VandeVondele
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Joost VandeVondele committed [r17470]
format tuning and regtest
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timing report: optionally (REPORT_MAXLOC) repor...
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prettify
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add a line of MOM output (needs extension)
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add overflow check
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add a no-overflow check.
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bugfix for a corner case.
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add a PAO ML benchmark.
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adjust tol
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adjust tol
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use dbcsr_api
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reduce somewhat EPS_SCF.
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move check to after McWeeny
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add flush
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generate by default
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adjust tol
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refine McWeeny criterion
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filter before McWeeny
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adjust tol
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adjust convergence criterion of McWeeny purific...
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use timeset
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fix comment
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print occupation
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use timeset/timestop for tracing
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don not directly use/make MPI symbols
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second dbcsr_api cleanup (trying out apidoc...)
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small cleanup for dbcsr_api
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lsan exclusions: exclude both symbols related t...
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toolchain: update to openmpi 2.0.1 (bugfixed RMA).
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adjust tol
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add reference
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toolchain: avoid avx with valgrind
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do not include std headers when preprocessing F...
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adjust tol (2d_pot.inp seems very unstable)
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adjust tol
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beef functional: use double precision instead o...
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use explicit constant
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fix metadyn bug (found by new gcc 6.2 -Winteger...
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update coverage flags for gcc 6.2
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pretty once more
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add a couple of flushes
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toolchain: upgrade to gcc 6.2
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adjust tol
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adjust tol
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toolchain: add checksum for gcc 6.2.0
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remove unused routine
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remove some unused publics
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toolchain: update to elpa 2016.05.003 (with bug...
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add regtest ref values for two G0W0 tests.
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add reference
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add sha for latest elpa (building not possible ...
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toolchain: follow up fix needed.
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toolchain: make sure a copy of lapack/blas is l...
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update version info for ompi
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fix old bug in unused berry phase quadrupole code.
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more robust computation
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fix undef variable access when printing kpoint ...
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update warning message.
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fix buglet in printout (Matt)
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add checksum
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shorten a few long subroutine names
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add a couple of timesets
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inputs/outputs: switch index order for stride 1...
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increase max number of purifications for pao af...
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turn some pao restart checks from aborts in war...
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TIME_MPI by default true
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more timesets
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LS add a flag calculate_forces and use in PAO a...
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refine again
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further adjustment
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add timeset
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use other thumb
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add libint dependency for regtest-tddfpt-2
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use a cholesky based inv.
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adjust tol
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introduce screening in calc_gaussian
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remove some unused public declarations
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toolchain: use gcc 5.4
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fix undefined var use
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reorder
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add missing file
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add ref for unrestricted mp2 forces
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fix pao cornercase
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adjust another broyden mixing test
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prettify
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add an additional check.
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add a minimalistic arch file.
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fix typo
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delete executable property
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remove executable property
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prettify
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toolchain: move to libxsmm 1.4.3 and openmpi 1....
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workaround for even older versions of openmpi
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remove libxsmm_wrap.F . This requires linking a...
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workaround for bug in older openmpi versions.
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use MPI_STATUS_IGNORE where possible.
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toolchain: correctly export -lxsmmf -lxsmm as t...
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toolchain: build and use threaded openblas, use...
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