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RevisionStatusSummaryAuthorCommit Message
18082 (0)OKcorrect: 3016 / 3016; 34minrybkinjradjust tolerance in embedding test
18081 (-1)OKcorrect: 3016 / 3016; 34minalazzarofix bug in the previous commit when nprocs>1
18080 (-2)alazzaroclose file for restart
18079 (-3)OKcorrect: 3016 / 3016; 33minagloessELPA: Add support for ELPA-2017. Adjust renamed dummy arguments and accommodate for new module enumerating ELPA-kernels as PARAMETERs. (Hans Pabst)
18078 (-4)OKcorrect: 3016 / 3016; 33minrybkinjradded test dependence on another test in embedding
18077 (-5)OKcorrect: 3016 / 3016; 34minrybkinjrchanged the test reference
18076 (-6)rybkinjrchanged the test failing with farming
18075 (-7)OKcorrect: 3016 / 3016; 35minrybkinjrfixed constant potential and added a test
18074 (-8)jhutterEva Perlt (Bonn): new B97 paramtrization + short range D3 correction
18073 (-9)OKcorrect: 3013 / 3013; 33minagloessVDW-corr: Adjust tolerance.
18072 (-10)OKcorrect: 3013 / 3013; 34minrybkinjrenable restart with embedding
18071 (-11)OKcorrect: 3012 / 3012; 34minjhutterBug fix: Grimme D3 C9 term: use original parameter
18070 (-12)OKcorrect: 3012 / 3012; 33minnholmberCDFT: Tidy input descriptions
18069 (-13)OKcorrect: 3012 / 3012; 32minmkrackAdd cell optimisation constraint and 3 new regression tests
18068 (-14)OKcorrect: 3009 / 3009; 33minsandermattemd: fix input description
18067 (-15)mkrackDrop ACML and advance to GFortran 6.4
18066 (-16)OKcorrect: 3009 / 3009; 35minmkrackDrop ACML and advance to GFortran 6.4
18065 (-17)OKcorrect: 3009 / 3009; 32minnholmberWavelet: Prevent array access when index out of range
18064 (-18)OKcorrect: 3009 / 3009; 32minsandermattlbfgs: fix geometry optimisations with a trust radius of exactly 0
18063 (-19)OKcorrect: 3009 / 3009; 32minagloessTOOLCHAIN: Correct description and trigger usage of new current-toolchain (r18061).
18062 (-20)OKcorrect: 3009 / 3009; 32minrybkinjrenable HF/MP2 embedded in DFT and a corresponding test
18061 (-21)OKcorrect: 3008 / 3008; 34minagloessTOOLCHAIN: Partially revert r18060.
18060 (-22)agloessTOOLCHAIN: Add AMD-Ryzen support by OpenBLAS upgrade.
18059 (-23)OKcorrect: 3008 / 3008; 32minhbani(implicit ps) apply unit conversion on default values.
18058 (-24)OKcorrect: 3008 / 3008; 31minalazzaroDBCSR: change report from elements to bytes
18057 (-25)OKcorrect: 3008 / 3008; 33minrybkinjradd libint specification in TEST_DIRS for embedding test
18056 (-26)OKcorrect: 3008 / 3008; 34minrybkinjrembedding debug and test
18055 (-27)OKcorrect: 3007 / 3007; 33minmkrackUpdate PSI ssmp regression tester
18054 (-28)hbaniclarify description.
18053 (-29)OKcorrect: 3007 / 3007; 34minmkrackUpdate PSI psmp regresssion tester
18052 (-30)OKcorrect: 3007 / 3007; 31minmkrackUpdate PSI pdbg regression tester
18051 (-31)OKcorrect: 3007 / 3007; 31minrybkinjrformatting
18050 (-32)rybkinjrdelete embed for now
18049 (-33)rybkinjranother fix
18048 (-34)rybkinjrfixed test
18047 (-35)rybkinjrbug fix and test restore in embedding
18046 (-36)ibethuneFix uninitialised value
18045 (-37)oschuettlibint: remove outdated note
18044 (-38)alazzaroDBCSR: fix an overflow in the final statistics
18043 (-39)jhutterLRI: distant pair approximation (basic implementation)
18042 (-40)nholmberCDFT: One more tolerance adjustment
18041 (-41)nholmberCDFT: Increase tolerances
18040 (-42)rybkinjrremoved the nasty test until full debugging
18039 (-43)FAILEDcorrect: 3007 / 3008; failed: 1; 44minnholmberCDFT: Adjust tolerances
18038 (-44)FAILEDcorrect: 3004 / 3008; wrong: 3; failed: 1; 44minnholmberCDFT: Add spin channel specific constraints
18037 (-45)FAILEDcorrect: 3004 / 3005; failed: 1; 45minrybkinjrimprove parallel DFT embedding, added a test
18036 (-46)OKcorrect: 3004 / 3004; 44minalazzarofix a typo in the previous commit
18035 (-47)alazzarointroducing a flag to disable timings: GLOBAL%TIMINGS%TIMINGS_LEVEL. Default 1=all timings are reported. Set to 0 to disable it
18034 (-48)OKcorrect: 3004 / 3004; 44minpseewaldERI MME: increase test tolerance
18033 (-49)FAILEDcorrect: 3003 / 3004; wrong: 1; 44minpseewaldERI MME: more stable tests for numerical stress
18032 (-50)OKcorrect: 3004 / 3004; 44minpseewaldERI MME: simplify loop to avoid false valgrind positive
18031 (-51)OKcorrect: 3004 / 3004; 44minpseewaldERI MME: increase test tolerance for numerical stress
18030 (-52)agloessERI MME: Remove unused debug parameter.
18029 (-53)OKcorrect: 3003 / 3004; new: 1; 44minpseewaldERI MME: efficient implementation for non-ortho cells.
18028 (-54)alazzaromove regtest-ot-1 vib tests in a specific directory, do not run when mpiranks>4
18027 (-55)alazzaroadjust tol. for 8 ranks
18026 (-56)OKcorrect: 2999 / 2999; 44minalazzarofix one more valgrind problems with uninitialised values, by specifying ALLOCATABLE arrays
18025 (-57)OKcorrect: 2999 / 2999; 44minagloessDBCSR: (Re)enable assert for missing CUDA kernels.
18024 (-58)OKcorrect: 2999 / 2999; 44minagloessPrettify.
18023 (-59)alazzarofix valgrind problems with uninitialised values, by replacing POINTER wtih ALLOCATABLE arrays
18022 (-60)agloessDBCSR: Revised CUDA-kernels and parameter heuristic. Minimize stack-data traffic. Add new P100 parameter sets - raw kernel speedup 1.0 < s < 1.8 (larger for small block sizes).
18021 (-61)OKcorrect: 2999 / 2999; 44minjhutterLRIGPW: bug fixes for memory leaks and OpenMP dependencies
18020 (-62)OKcorrect: 2999 / 2999; 44minalazzaroenable tests for single rank
18019 (-63)OKcorrect: 2997 / 2999; new: 2; 43minalazzarofix conventions
18018 (-64)alazzaromove regtests-5 tests without refs in a separate directory
18017 (-65)rybkinjrDFT embedding added
18016 (-66)OKcorrect: 2999 / 2999; 43minalazzaroDBCSR: improve performance in make_images
18015 (-67)nholmberCDFT: Enable SVD without SCALAPACK, reenable tests for serial binaries
18014 (-68)OKcorrect: 2999 / 2999; 43minnholmberCDFT: Disable new tests for serial binaries
18013 (-69)nholmberCDFT: Fix undefined symbol
18012 (-70)nholmberCDFT: Add support for diagonalization and fractionally occupied orbitals
18011 (-71)OKcorrect: 2990 / 2990; 43minjhutterLRIGPW: Critical section, reset one regtest
18010 (-72)FAILEDcorrect: 2989 / 2990; wrong: 1; 43minjhutterLRIGPW: Allocation bug fix for OpenMP
18009 (-73)FAILEDcorrect: 2989 / 2990; wrong: 1; 43minjhutterLRIGPW: screening for three index integral contraction, OpenMP code
18008 (-74)OKcorrect: 2990 / 2990; 43minjhutterLRIGPW: refactoring of KS build
18007 (-75)OKcorrect: 2990 / 2990; 44minjhutterremove debug statement
18006 (-76)jhutterLRIGPW: refactoring of memory usage, reduce memory footprint
18005 (-77)OKcorrect: 2990 / 2990; 44minjhutterSome optimizations on abc_contract
18004 (-78)OKcorrect: 2990 / 2990; 44minibethuneAdapt auto-regtest for non-Linux OS
18003 (-79)OKcorrect: 2990 / 2990; 43minjhutterFist + peridoic displacement field: bug fix forces
18002 (-80)OKcorrect: 2990 / 2990; 43minjhutterRIGPW: minor adjustments
18001 (-81)OKcorrect: 2990 / 2990; 43minjhutterRIGPW: forces and parallelization
18000 (-82)OKcorrect: 2990 / 2990; 43minsandermattfix -- appearing in filenames, by removing empty middle_name strings
17999 (-83)OKcorrect: 2990 / 2990; 43minsandermattenable forces printing during geo_opt and cell_opt
17998 (-84)OKcorrect: 2990 / 2990; 44minjhutterPrettify
17997 (-85)jhutterMore towards a complete RIGPW method implementation
17996 (-86)OKcorrect: 2990 / 2990; 44minjhutterMC cluster moves bug fix + 1 new regtest (Himanshu Goel)
17995 (-87)OKcorrect: 2989 / 2989; 43minhbanifix typo.
17994 (-88)OKcorrect: 2989 / 2989; 43minoschuettFix conventions
17993 (-89)oschuettPIMD: Fix overflow
17992 (-90)OKcorrect: 2989 / 2989; 44minjhutterTowards RI-GPW method, LRI basis input only with BASIS_SET possible.
17991 (-91)OKcorrect: 2989 / 2989; 43minoschuettDocker: Simplify and use CSCS-compatible mpich version
17990 (-92)OKcorrect: 2989 / 2989; 43minjhutterFix Bug #46 (Alrik Stegmaier): increase string length for XC reference
17989 (-93)OKcorrect: 2989 / 2989; 44minhbaniclarify input description.
17988 (-94)OKcorrect: 2989 / 2989; 44minoschuettAdd Dockerfiles
17987 (-95)OKcorrect: 2989 / 2989; 43minhforbertIncreasing PILE sampling Efficency [Felix Uhl / Fabien Brieuc]
17986 (-96)OKcorrect: 2989 / 2989; 44minhbanilone keywords.
17985 (-97)OKcorrect: 2989 / 2989; 43minhbanifix access to uninitialized environment.
17984 (-98)OKcorrect: 2989 / 2989; 44minjhutterName special k-points in band structure calculation
17983 (-99)jhutterAll electron crystal basis sets (Bredow, Bonn)

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Page last updated: 2017-10-17T11:21:27