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H2O-32 RI-MP2/RI-RPA H2O-32 RI-MP2/RI-RPA H2O-64 LS (NREP 3) H2O-64 LS (NREP 3) H2O-64 MD H2O-64 MD H2O-64 MD (MPI/OMP) H2O-64 MD (MPI/OMP)

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RevisionStatusSummaryAuthorCommit Message
18218 (0)OKemptyalazzaroFix 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)OKemptyalazzaroMake 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)OKemptyalazzaroDBCSR: force consistency between number of nze and buffer size (avoid occupancy > 1)
18209 (-9)OKemptyschulkovAvoid direct fftw3 calls
18208 (-10)OKemptyschulkovfixing failed compilation
18207 (-11)schulkovfixing coding conventions & failed compilation
18206 (-12)schulkovNon-equilibrium Green's Functions method
18205 (-13)agloessPrettify.
18204 (-14)agloessPOD: Fix memory leaks.
18203 (-15)OKemptyagloessELPA: BugFix (Cho S) and enable 201711 release.
18202 (-16)alazzarofix reference on tests
18201 (-17)OKemptyalazzaroDBCSR: 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)OKemptyibethuneAnd 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)OKemptyoschuettupdate to 2018
18188 (-30)OKemptyoschuettprettify
18187 (-31)oschuettDocker: build full toolchain
18186 (-32)oschuetttoolchain: fix
18185 (-33)OKemptymarci73bug fix from Valery Weber
18184 (-34)marci73bug fix from Valery Weber
18183 (-35)OKemptymkrackTwo 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)OKemptyjhutterAuto-basis: ADMM (code not activated)
18180 (-38)OKemptyjhutterDisentangle PACKAGES (grid-pw)
18179 (-39)jhutterRemove variable istate and CPASSERT clause
18178 (-40)OKemptyjhutterRefactoring: remove stop_memory, rename module termination
18177 (-41)agloessGPW: Adjust tolerance.
18176 (-42)OKemptymkrackFix printout of grand total force
18175 (-43)mkrackFix bug in force packing
18174 (-44)OKemptyalazzaroMPI-DBCSR: protect against the case when MPI is not initialized
18173 (-45)OKemptyoschuettinfra: fix aiida and ase tests
18172 (-46)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)OKemptyjhutterKG: Stress tensor for GGA kinetic energy functionals
18166 (-52)oschuettDashboard: add aiida test
18165 (-53)oschuettinfra: fix ase test
18164 (-54)OKemptyoschuettinfra: add more tests
18163 (-55)oschuettdocker: add PATH
18162 (-56)oschuettMove Dockerfile into novel infrastructure directory
18161 (-57)oschuettDocker: pin ubuntu version, change path
18160 (-58)OKemptynholmberMixed CDFT: Fix interaction energy sign for any block size, reset 2 tests
18159 (-59)OKemptyagloessCDFT: Adjust tolerance.
18158 (-60)OKemptyagloessOT: Adjust tolerance.
18157 (-61)OKemptynholmberMixed CDFT: Fix interaction energy sign when block size is 1, reset corresponding test
18156 (-62)OKemptynholmberMixed CDFT: Fix memory leak
18155 (-63)OKemptynholmberMixed CDFT: Support for block diagonalization of mixed CDFT Hamiltonian
18154 (-64)jhutterOne more variable array has to be allocatable.
18153 (-65)OKemptyjhutterChange regtest and benchmark input file to new style of BASIS_SET input.
18152 (-66)jhutterBASIS_SET input: disable old style for AUX_FIT and LRI basis sets.
18151 (-67)jhutterMake input variable allocatable
18150 (-68)OKemptyjhutterCorrect regtest reference energy
18149 (-69)jhutterPretty
18148 (-70)jhutterInclude of XC-section from data/xc_section possible
18147 (-71)jhutterAllow for not allocated variables at input.
18146 (-72)jhutterLRI: simplify density weighting in far field term
18145 (-73)OKemptyjhutterLRI: remove redundant integral calculations, compress 3 index integrals
18144 (-74)mkrackInit exc (T. Binninger)
18143 (-75)ibethuneFix escape character for IBM compiler
18142 (-76)OKemptyagloessDashboard: Add CRAY-XC50_mc performance tester.
18141 (-77)OKemptymkrackInit vars
18140 (-78)OKemptyagloessPrettify.

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Page last updated: 2018-01-18T19:40:03