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RevisionStatusSummaryAuthorCommit Message
18218 (0)alazzaroFix memory leak in LRI code
18217 (-1)alazzaroDBCSR: fix bug when finalizing the matrix w/o sorting
18216 (-2)jhutterUpdate regtest ref values and tolerances
18215 (-3)jhutterLRI: fix bug with parallel ppl neighbour list
18214 (-4)jhutterLRI Update:
18213 (-5)agloessREGTEST: Shuffle test order.
18212 (-6)alazzaroMake displacements in MPI working with 32bit compilation
18211 (-7)agloessBugFix: Abort for MGGAs that require the Laplacian while XC_DERIV /= PW and density smoothing is used.
18210 (-8)OKaiida-cp2k commit 3793035 works fine.alazzaroDBCSR: force consistency between number of nze and buffer size (avoid occupancy > 1)
18209 (-9)OKaiida-cp2k commit 3793035 works fine.schulkovAvoid direct fftw3 calls
18208 (-10)OKaiida-cp2k commit 3793035 works fine.schulkovfixing failed compilation
18207 (-11)schulkovfixing coding conventions & failed compilation
18206 (-12)schulkovNon-equilibrium Green's Functions method
18205 (-13)OKaiida-cp2k commit 3793035 works fine.agloessPrettify.
18204 (-14)agloessPOD: Fix memory leaks.
18203 (-15)OKaiida-cp2k commit 3793035 works fine.agloessELPA: BugFix (Cho S) and enable 201711 release.
18202 (-16)alazzarofix reference on tests
18201 (-17)OKaiida-cp2k commit 3793035 works fine.alazzaroDBCSR: make loops over blocks specific for each data type (make_images)
18200 (-18)jhutterAdd comment on SIC PBC correction
18199 (-19)alazzaroadd test reset file
18198 (-20)ibethuneRemove suppressions that are now worked around
18197 (-21)ibethuneAdd reference, fix (some) conventions, update regtests
18196 (-22)alazzaroFix bug in integer overflow on a 32bit system
18195 (-23)alazzaroUpdate conventions and fix banner
18194 (-24)jhutterAdd empirical "plus" basis to pop sets for calculations
18193 (-25)OKaiida-cp2k commit 3793035 works fine.ibethuneAnd another...
18192 (-26)ibethuneRemove unused dummy arguments
18191 (-27)ibethuneProjection-operator adiabatization (POD) method (Zdenek Futera)
18190 (-28)alazzaroDBCSR: fix bug for complex numbers
18189 (-29)OKaiida-cp2k commit 3793035 works fine.oschuettupdate to 2018
18188 (-30)OKaiida-cp2k commit 3793035 works fine.oschuettprettify
18187 (-31)oschuettDocker: build full toolchain
18186 (-32)oschuetttoolchain: fix
18185 (-33)OKaiida-cp2k commit 3793035 works fine.marci73bug fix from Valery Weber
18184 (-34)marci73bug fix from Valery Weber
18183 (-35)OKaiida-cp2k commit 3793035 works fine.mkrackTwo new tests added involving core-shell atoms and intramolecular (bonded) potentials
18182 (-36)mkrackFix bug for parallel runs involving core-shell atoms and intra-molecular (bonded) potentials
18181 (-37)OKaiida-cp2k commit 3793035 works fine.jhutterAuto-basis: ADMM (code not activated)
18180 (-38)OKaiida-cp2k commit 3793035 works fine.jhutterDisentangle PACKAGES (grid-pw)
18179 (-39)jhutterRemove variable istate and CPASSERT clause
18178 (-40)OKaiida-cp2k commit 3793035 works fine.jhutterRefactoring: remove stop_memory, rename module termination
18177 (-41)agloessGPW: Adjust tolerance.
18176 (-42)OKaiida-cp2k commit 3793035 works fine.mkrackFix printout of grand total force
18175 (-43)mkrackFix bug in force packing
18174 (-44)OKaiida-cp2k commit 3793035 works fine.alazzaroMPI-DBCSR: protect against the case when MPI is not initialized
18173 (-45)OKaiida-cp2k commit 3793035 works fine.oschuettinfra: fix aiida and ase tests
18172 (-46)FAILEDSomething is wrong with aiida-cp2k commit d61c855.jhutterEnable auto basis for RI_AUX (RI-MP2/RPA/GW)
18171 (-47)jhuttermore coding conventions
18170 (-48)jhutterAdjust regtest file to basis set definition
18169 (-49)jhuttercoding conventions
18168 (-50)jhutterBasis sets: change all old style input in regtests.
18167 (-51)jhutterKG: Stress tensor for GGA kinetic energy functionals
18166 (-52)oschuettDashboard: add aiida test
18165 (-53)oschuettinfra: fix ase test
18164 (-54)OKaiida-cp2k commit d61c855 works fine.oschuettinfra: add more tests

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Page last updated: 2018-01-18T19:41:09