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RevisionStatusSummaryAuthorCommit Message
18082 (0)OKcorrect: 3002 / 3002; 8minrybkinjradjust tolerance in embedding test
18081 (-1)OKcorrect: 3002 / 3002; 8minalazzarofix bug in the previous commit when nprocs>1
18080 (-2)FAILEDcorrect: 2998 / 3002; failed: 4; 8minalazzaroclose file for restart
18079 (-3)OKcorrect: 3002 / 3002; 8minagloessELPA: Add support for ELPA-2017. Adjust renamed dummy arguments and accommodate for new module enumerating ELPA-kernels as PARAMETERs. (Hans Pabst)
18078 (-4)OKcorrect: 3002 / 3002; 8minrybkinjradded test dependence on another test in embedding
18077 (-5)OKcorrect: 3002 / 3002; 8minrybkinjrchanged the test reference
18076 (-6)rybkinjrchanged the test failing with farming
18075 (-7)OKcorrect: 3002 / 3002; 8minrybkinjrfixed constant potential and added a test
18074 (-8)OKcorrect: 3001 / 3001; 10minjhutterEva Perlt (Bonn): new B97 paramtrization + short range D3 correction
18073 (-9)OKcorrect: 2999 / 2999; 8minagloessVDW-corr: Adjust tolerance.
18072 (-10)OKcorrect: 2999 / 2999; 8minrybkinjrenable restart with embedding
18071 (-11)OKcorrect: 2998 / 2998; 8minjhutterBug fix: Grimme D3 C9 term: use original parameter
18070 (-12)OKcorrect: 2998 / 2998; 8minnholmberCDFT: Tidy input descriptions
18069 (-13)OKcorrect: 2998 / 2998; 10minmkrackAdd cell optimisation constraint and 3 new regression tests
18068 (-14)OKcorrect: 2995 / 2995; 8minsandermattemd: fix input description
18067 (-15)OKcorrect: 2995 / 2995; 8minmkrackDrop ACML and advance to GFortran 6.4
18066 (-16)OKcorrect: 2995 / 2995; 8minmkrackDrop ACML and advance to GFortran 6.4
18065 (-17)OKcorrect: 2995 / 2995; 8minnholmberWavelet: Prevent array access when index out of range
18064 (-18)OKcorrect: 2995 / 2995; 8minsandermattlbfgs: fix geometry optimisations with a trust radius of exactly 0
18063 (-19)OKcorrect: 2995 / 2995; 8minagloessTOOLCHAIN: Correct description and trigger usage of new current-toolchain (r18061).
18062 (-20)OKcorrect: 2995 / 2995; 8minrybkinjrenable HF/MP2 embedded in DFT and a corresponding test
18061 (-21)OKcorrect: 2994 / 2994; 8minagloessTOOLCHAIN: Partially revert r18060.
18060 (-22)OKcorrect: 2994 / 2994; 8minagloessTOOLCHAIN: Add AMD-Ryzen support by OpenBLAS upgrade.
18059 (-23)OKcorrect: 2994 / 2994; 8minhbani(implicit ps) apply unit conversion on default values.
18058 (-24)OKcorrect: 2994 / 2994; 8minalazzaroDBCSR: change report from elements to bytes
18057 (-25)OKcorrect: 2994 / 2994; 8minrybkinjradd libint specification in TEST_DIRS for embedding test
18056 (-26)OKcorrect: 2994 / 2994; 8minrybkinjrembedding debug and test
18055 (-27)OKcorrect: 2993 / 2993; 8minmkrackUpdate PSI ssmp regression tester
18054 (-28)OKcorrect: 2993 / 2993; 8minhbaniclarify description.
18053 (-29)OKcorrect: 2993 / 2993; 8minmkrackUpdate PSI psmp regresssion tester
18052 (-30)OKcorrect: 2993 / 2993; 8minmkrackUpdate PSI pdbg regression tester
18051 (-31)OKcorrect: 2993 / 2993; 8minrybkinjrformatting
18050 (-32)rybkinjrdelete embed for now
18049 (-33)FAILEDcorrect: 2993 / 2994; failed: 1; 8minrybkinjranother fix
18048 (-34)FAILEDcorrect: 2993 / 2994; failed: 1; 8minrybkinjrfixed test
18047 (-35)FAILEDcorrect: 2993 / 2994; failed: 1; 8minrybkinjrbug fix and test restore in embedding
18046 (-36)OKcorrect: 2993 / 2993; 8minibethuneFix uninitialised value
18045 (-37)OKcorrect: 2993 / 2993; 8minoschuettlibint: remove outdated note
18044 (-38)OKcorrect: 2993 / 2993; 8minalazzaroDBCSR: fix an overflow in the final statistics
18043 (-39)OKcorrect: 2993 / 2993; 10minjhutterLRI: distant pair approximation (basic implementation)
18042 (-40)OKcorrect: 2993 / 2993; 8minnholmberCDFT: One more tolerance adjustment
18041 (-41)OKcorrect: 2993 / 2993; 8minnholmberCDFT: Increase tolerances
18040 (-42)OKcorrect: 2993 / 2993; 10minrybkinjrremoved the nasty test until full debugging
18039 (-43)nholmberCDFT: Adjust tolerances
18038 (-44)nholmberCDFT: Add spin channel specific constraints
18037 (-45)rybkinjrimprove parallel DFT embedding, added a test
18036 (-46)OKcorrect: 2990 / 2990; 10minalazzarofix 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: 2990 / 2990; 8minpseewaldERI MME: increase test tolerance
18033 (-49)FAILEDcorrect: 2989 / 2990; wrong: 1; 8minpseewaldERI MME: more stable tests for numerical stress
18032 (-50)OKcorrect: 2990 / 2990; 8minpseewaldERI MME: simplify loop to avoid false valgrind positive
18031 (-51)OKcorrect: 2990 / 2990; 8minpseewaldERI MME: increase test tolerance for numerical stress
18030 (-52)OKcorrect: 2990 / 2990; 8minagloessERI MME: Remove unused debug parameter.
18029 (-53)OKcorrect: 2989 / 2990; new: 1; 10minpseewaldERI 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)OKcorrect: 2985 / 2985; 8minalazzaroadjust tol. for 8 ranks
18026 (-56)OKcorrect: 2985 / 2985; 8minalazzarofix one more valgrind problems with uninitialised values, by specifying ALLOCATABLE arrays
18025 (-57)OKcorrect: 2985 / 2985; 8minagloessDBCSR: (Re)enable assert for missing CUDA kernels.
18024 (-58)OKcorrect: 2985 / 2985; 10minagloessPrettify.
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: 2985 / 2985; 8minjhutterLRIGPW: bug fixes for memory leaks and OpenMP dependencies
18020 (-62)OKcorrect: 2985 / 2985; 8minalazzaroenable tests for single rank
18019 (-63)OKcorrect: 2983 / 2985; new: 2; 8minalazzarofix conventions
18018 (-64)alazzaromove regtests-5 tests without refs in a separate directory
18017 (-65)OKcorrect: 2985 / 2985; 10minrybkinjrDFT embedding added
18016 (-66)OKcorrect: 2985 / 2985; 10minalazzaroDBCSR: improve performance in make_images
18015 (-67)OKcorrect: 2985 / 2985; 9minnholmberCDFT: Enable SVD without SCALAPACK, reenable tests for serial binaries
18014 (-68)OKcorrect: 2985 / 2985; 8minnholmberCDFT: Disable new tests for serial binaries
18013 (-69)OKcorrect: 2985 / 2985; 8minnholmberCDFT: Fix undefined symbol
18012 (-70)OKcorrect: 2985 / 2985; 10minnholmberCDFT: Add support for diagonalization and fractionally occupied orbitals
18011 (-71)OKcorrect: 2976 / 2976; 8minjhutterLRIGPW: Critical section, reset one regtest
18010 (-72)FAILEDcorrect: 2975 / 2976; wrong: 1; 10minjhutterLRIGPW: Allocation bug fix for OpenMP
18009 (-73)jhutterLRIGPW: screening for three index integral contraction, OpenMP code
18008 (-74)OKcorrect: 2976 / 2976; 10minjhutterLRIGPW: refactoring of KS build
18007 (-75)OKcorrect: 2976 / 2976; 8minjhutterremove debug statement
18006 (-76)jhutterLRIGPW: refactoring of memory usage, reduce memory footprint
18005 (-77)OKcorrect: 2976 / 2976; 8minjhutterSome optimizations on abc_contract
18004 (-78)OKcorrect: 2976 / 2976; 8minibethuneAdapt auto-regtest for non-Linux OS
18003 (-79)OKcorrect: 2976 / 2976; 8minjhutterFist + peridoic displacement field: bug fix forces
18002 (-80)OKcorrect: 2976 / 2976; 8minjhutterRIGPW: minor adjustments
18001 (-81)OKcorrect: 2976 / 2976; 10minjhutterRIGPW: forces and parallelization
18000 (-82)OKcorrect: 2976 / 2976; 8minsandermattfix -- appearing in filenames, by removing empty middle_name strings
17999 (-83)OKcorrect: 2976 / 2976; 8minsandermattenable forces printing during geo_opt and cell_opt
17998 (-84)OKcorrect: 2976 / 2976; 10minjhutterPrettify
17997 (-85)jhutterMore towards a complete RIGPW method implementation
17996 (-86)OKcorrect: 2976 / 2976; 8minjhutterMC cluster moves bug fix + 1 new regtest (Himanshu Goel)
17995 (-87)OKcorrect: 2975 / 2975; 8minhbanifix typo.
17994 (-88)OKcorrect: 2975 / 2975; 8minoschuettFix conventions
17993 (-89)oschuettPIMD: Fix overflow
17992 (-90)OKcorrect: 2975 / 2975; 10minjhutterTowards RI-GPW method, LRI basis input only with BASIS_SET possible.
17991 (-91)OKcorrect: 2975 / 2975; 8minoschuettDocker: Simplify and use CSCS-compatible mpich version
17990 (-92)OKcorrect: 2975 / 2975; 8minjhutterFix Bug #46 (Alrik Stegmaier): increase string length for XC reference
17989 (-93)OKcorrect: 2975 / 2975; 8minhbaniclarify input description.
17988 (-94)OKcorrect: 2975 / 2975; 8minoschuettAdd Dockerfiles
17987 (-95)OKcorrect: 2975 / 2975; 8minhforbertIncreasing PILE sampling Efficency [Felix Uhl / Fabien Brieuc]
17986 (-96)OKcorrect: 2975 / 2975; 8minhbanilone keywords.
17985 (-97)OKcorrect: 2975 / 2975; 8minhbanifix access to uninitialized environment.
17984 (-98)OKcorrect: 2975 / 2975; 8minjhutterName special k-points in band structure calculation
17983 (-99)OKcorrect: 2975 / 2975; 8minjhutterAll electron crystal basis sets (Bredow, Bonn)

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Page last updated: 2017-10-17T11:27:03