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RevisionStatusSummaryAuthorCommit Message
18082 (0)OKcorrect: 2610 / 2610; 27minrybkinjradjust tolerance in embedding test
18081 (-1)OKcorrect: 2610 / 2610; 27minalazzarofix bug in the previous commit when nprocs>1
18080 (-2)OKcorrect: 2610 / 2610; 27minalazzaroclose file for restart
18079 (-3)OKcorrect: 2610 / 2610; 27minagloessELPA: Add support for ELPA-2017. Adjust renamed dummy arguments and accommodate for new module enumerating ELPA-kernels as PARAMETERs. (Hans Pabst)
18078 (-4)OKcorrect: 2610 / 2610; 24minrybkinjradded test dependence on another test in embedding
18077 (-5)OKcorrect: 2610 / 2610; 27minrybkinjrchanged the test reference
18076 (-6)OKcorrect: 2610 / 2610; 27minrybkinjrchanged the test failing with farming
18075 (-7)OKcorrect: 2610 / 2610; 28minrybkinjrfixed constant potential and added a test
18074 (-8)OKcorrect: 2610 / 2610; 25minjhutterEva Perlt (Bonn): new B97 paramtrization + short range D3 correction
18073 (-9)OKcorrect: 2608 / 2608; 27minagloessVDW-corr: Adjust tolerance.
18072 (-10)OKcorrect: 2608 / 2608; 27minrybkinjrenable restart with embedding
18071 (-11)OKcorrect: 2608 / 2608; 26minjhutterBug fix: Grimme D3 C9 term: use original parameter
18070 (-12)OKcorrect: 2608 / 2608; 24minnholmberCDFT: Tidy input descriptions
18069 (-13)OKcorrect: 2608 / 2608; 27minmkrackAdd cell optimisation constraint and 3 new regression tests
18068 (-14)OKcorrect: 2605 / 2605; 27minsandermattemd: fix input description
18067 (-15)OKcorrect: 2605 / 2605; 27minmkrackDrop ACML and advance to GFortran 6.4
18066 (-16)OKcorrect: 2605 / 2605; 27minmkrackDrop ACML and advance to GFortran 6.4
18065 (-17)OKcorrect: 2605 / 2605; 27minnholmberWavelet: Prevent array access when index out of range
18064 (-18)OKcorrect: 2605 / 2605; 27minsandermattlbfgs: fix geometry optimisations with a trust radius of exactly 0
18063 (-19)OKcorrect: 2605 / 2605; 27minagloessTOOLCHAIN: Correct description and trigger usage of new current-toolchain (r18061).
18062 (-20)OKcorrect: 2605 / 2605; 26minrybkinjrenable HF/MP2 embedded in DFT and a corresponding test
18061 (-21)OKcorrect: 2605 / 2605; 26minagloessTOOLCHAIN: Partially revert r18060.
18060 (-22)OKcorrect: 2605 / 2605; 27minagloessTOOLCHAIN: Add AMD-Ryzen support by OpenBLAS upgrade.
18059 (-23)OKcorrect: 2605 / 2605; 27minhbani(implicit ps) apply unit conversion on default values.
18058 (-24)OKcorrect: 2605 / 2605; 27minalazzaroDBCSR: change report from elements to bytes
18057 (-25)OKcorrect: 2605 / 2605; 27minrybkinjradd libint specification in TEST_DIRS for embedding test
18056 (-26)FAILEDcorrect: 2605 / 2606; failed: 1; 27minrybkinjrembedding debug and test
18055 (-27)OKcorrect: 2605 / 2605; 27minmkrackUpdate PSI ssmp regression tester
18054 (-28)OKcorrect: 2605 / 2605; 26minhbaniclarify description.
18053 (-29)OKcorrect: 2605 / 2605; 27minmkrackUpdate PSI psmp regresssion tester
18052 (-30)OKcorrect: 2605 / 2605; 27minmkrackUpdate PSI pdbg regression tester
18051 (-31)OKcorrect: 2605 / 2605; 23minrybkinjrformatting
18050 (-32)OKcorrect: 2605 / 2605; 27minrybkinjrdelete embed for now
18049 (-33)FAILEDcorrect: 2605 / 2606; failed: 1; 27minrybkinjranother fix
18048 (-34)FAILEDcorrect: 2605 / 2606; failed: 1; 27minrybkinjrfixed test
18047 (-35)FAILEDcorrect: 2605 / 2606; failed: 1; 27minrybkinjrbug fix and test restore in embedding
18046 (-36)OKcorrect: 2605 / 2605; 27minibethuneFix uninitialised value
18045 (-37)FAILEDcorrect: 2603 / 2605; failed: 2; 20minoschuettlibint: 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)nholmberCDFT: Adjust tolerances
18038 (-44)nholmberCDFT: Add spin channel specific constraints
18037 (-45)rybkinjrimprove parallel DFT embedding, added a test
18036 (-46)alazzarofix 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)pseewaldERI MME: increase test tolerance
18033 (-49)pseewaldERI MME: more stable tests for numerical stress
18032 (-50)pseewaldERI MME: simplify loop to avoid false valgrind positive
18031 (-51)pseewaldERI MME: increase test tolerance for numerical stress
18030 (-52)agloessERI MME: Remove unused debug parameter.
18029 (-53)OKcorrect: 882 / 882; 43minpseewaldERI MME: efficient implementation for non-ortho cells.
18028 (-54)OKcorrect: 2601 / 2602; new: 1; 24minalazzaromove regtest-ot-1 vib tests in a specific directory, do not run when mpiranks>4
18027 (-55)OKcorrect: 2602 / 2602; 27minalazzaroadjust tol. for 8 ranks
18026 (-56)OKcorrect: 2602 / 2602; 24minalazzarofix one more valgrind problems with uninitialised values, by specifying ALLOCATABLE arrays
18025 (-57)OKcorrect: 2602 / 2602; 27minagloessDBCSR: (Re)enable assert for missing CUDA kernels.
18024 (-58)OKcorrect: 2602 / 2602; 26minagloessPrettify.
18023 (-59)alazzarofix valgrind problems with uninitialised values, by replacing POINTER wtih ALLOCATABLE arrays
18022 (-60)OKcorrect: 2602 / 2602; 27minagloessDBCSR: 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: 2602 / 2602; 26minjhutterLRIGPW: bug fixes for memory leaks and OpenMP dependencies
18020 (-62)OKcorrect: 2600 / 2602; new: 2; 25minalazzaroenable tests for single rank
18019 (-63)OKcorrect: 2588 / 2588; 26minalazzarofix conventions
18018 (-64)OKcorrect: 2588 / 2588; 24minalazzaromove regtests-5 tests without refs in a separate directory
18017 (-65)OKcorrect: 2567 / 2567; 25minrybkinjrDFT embedding added
18016 (-66)OKcorrect: 2567 / 2567; 22minalazzaroDBCSR: improve performance in make_images
18015 (-67)OKcorrect: 2602 / 2602; 26minnholmberCDFT: Enable SVD without SCALAPACK, reenable tests for serial binaries
18014 (-68)OKcorrect: 2593 / 2593; 26minnholmberCDFT: Disable new tests for serial binaries
18013 (-69)FAILEDcorrect: 2596 / 2602; failed: 6; 24minnholmberCDFT: Fix undefined symbol
18012 (-70)FAILEDCompilation failed.nholmberCDFT: Add support for diagonalization and fractionally occupied orbitals
18011 (-71)OKcorrect: 2593 / 2593; 26minjhutterLRIGPW: Critical section, reset one regtest
18010 (-72)FAILEDcorrect: 2592 / 2593; wrong: 1; 27minjhutterLRIGPW: Allocation bug fix for OpenMP
18009 (-73)FAILEDcorrect: 2592 / 2593; wrong: 1; 27minjhutterLRIGPW: screening for three index integral contraction, OpenMP code
18008 (-74)OKcorrect: 2593 / 2593; 27minjhutterLRIGPW: refactoring of KS build
18007 (-75)OKcorrect: 2593 / 2593; 27minjhutterremove debug statement
18006 (-76)OKcorrect: 2593 / 2593; 26minjhutterLRIGPW: refactoring of memory usage, reduce memory footprint
18005 (-77)OKcorrect: 2593 / 2593; 18minjhutterSome optimizations on abc_contract
18004 (-78)ibethuneAdapt auto-regtest for non-Linux OS
18003 (-79)OKcorrect: 2593 / 2593; 19minjhutterFist + peridoic displacement field: bug fix forces
18002 (-80)jhutterRIGPW: minor adjustments
18001 (-81)jhutterRIGPW: forces and parallelization
18000 (-82)sandermattfix -- appearing in filenames, by removing empty middle_name strings
17999 (-83)sandermattenable forces printing during geo_opt and cell_opt
17998 (-84)jhutterPrettify
17997 (-85)jhutterMore towards a complete RIGPW method implementation
17996 (-86)OKcorrect: 2593 / 2593; 18minjhutterMC cluster moves bug fix + 1 new regtest (Himanshu Goel)
17995 (-87)hbanifix typo.
17994 (-88)oschuettFix conventions
17993 (-89)oschuettPIMD: Fix overflow
17992 (-90)jhutterTowards RI-GPW method, LRI basis input only with BASIS_SET possible.
17991 (-91)oschuettDocker: Simplify and use CSCS-compatible mpich version
17990 (-92)jhutterFix Bug #46 (Alrik Stegmaier): increase string length for XC reference
17989 (-93)hbaniclarify input description.
17988 (-94)oschuettAdd Dockerfiles
17987 (-95)hforbertIncreasing PILE sampling Efficency [Felix Uhl / Fabien Brieuc]
17986 (-96)hbanilone keywords.
17985 (-97)hbanifix access to uninitialized environment.
17984 (-98)jhutterName special k-points in band structure calculation
17983 (-99)jhutterAll electron crystal basis sets (Bredow, Bonn)

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Page last updated: 2017-10-17T11:28:12