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RevisionStatusSummaryAuthorCommit Message
18082 (0)rybkinjradjust tolerance in embedding test
18081 (-1)OKChecked 29 Python scripts, found 0 errors.alazzarofix bug in the previous commit when nprocs>1
18080 (-2)alazzaroclose file for restart
18079 (-3)agloessELPA: Add support for ELPA-2017. Adjust renamed dummy arguments and accommodate for new module enumerating ELPA-kernels as PARAMETERs. (Hans Pabst)
18078 (-4)OKChecked 29 Python scripts, found 0 errors.rybkinjradded test dependence on another test in embedding
18077 (-5)rybkinjrchanged the test reference
18076 (-6)rybkinjrchanged the test failing with farming
18075 (-7)OKChecked 29 Python scripts, found 0 errors.rybkinjrfixed constant potential and added a test
18074 (-8)jhutterEva Perlt (Bonn): new B97 paramtrization + short range D3 correction
18073 (-9)agloessVDW-corr: Adjust tolerance.
18072 (-10)OKChecked 29 Python scripts, found 0 errors.rybkinjrenable restart with embedding
18071 (-11)jhutterBug fix: Grimme D3 C9 term: use original parameter
18070 (-12)OKChecked 29 Python scripts, found 0 errors.nholmberCDFT: Tidy input descriptions
18069 (-13)OKChecked 29 Python scripts, found 0 errors.mkrackAdd cell optimisation constraint and 3 new regression tests
18068 (-14)OKChecked 29 Python scripts, found 0 errors.sandermattemd: fix input description
18067 (-15)mkrackDrop ACML and advance to GFortran 6.4
18066 (-16)mkrackDrop ACML and advance to GFortran 6.4
18065 (-17)nholmberWavelet: Prevent array access when index out of range
18064 (-18)sandermattlbfgs: fix geometry optimisations with a trust radius of exactly 0
18063 (-19)OKChecked 29 Python scripts, found 0 errors.agloessTOOLCHAIN: Correct description and trigger usage of new current-toolchain (r18061).
18062 (-20)OKChecked 29 Python scripts, found 0 errors.rybkinjrenable HF/MP2 embedded in DFT and a corresponding test
18061 (-21)agloessTOOLCHAIN: Partially revert r18060.
18060 (-22)agloessTOOLCHAIN: Add AMD-Ryzen support by OpenBLAS upgrade.
18059 (-23)OKChecked 29 Python scripts, found 0 errors.hbani(implicit ps) apply unit conversion on default values.
18058 (-24)OKChecked 29 Python scripts, found 0 errors.alazzaroDBCSR: change report from elements to bytes
18057 (-25)OKChecked 29 Python scripts, found 0 errors.rybkinjradd libint specification in TEST_DIRS for embedding test
18056 (-26)OKChecked 29 Python scripts, found 0 errors.rybkinjrembedding debug and test
18055 (-27)mkrackUpdate PSI ssmp regression tester
18054 (-28)hbaniclarify description.
18053 (-29)mkrackUpdate PSI psmp regresssion tester
18052 (-30)mkrackUpdate PSI pdbg regression tester
18051 (-31)OKChecked 29 Python scripts, found 0 errors.rybkinjrformatting
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)OKChecked 29 Python scripts, found 0 errors.ibethuneFix uninitialised value
18045 (-37)OKChecked 29 Python scripts, found 0 errors.oschuettlibint: remove outdated note
18044 (-38)OKChecked 29 Python scripts, found 0 errors.alazzaroDBCSR: fix an overflow in the final statistics
18043 (-39)OKChecked 29 Python scripts, found 0 errors.jhutterLRI: distant pair approximation (basic implementation)
18042 (-40)OKChecked 29 Python scripts, found 0 errors.nholmberCDFT: One more tolerance adjustment
18041 (-41)nholmberCDFT: Increase tolerances
18040 (-42)OKChecked 29 Python scripts, found 0 errors.rybkinjrremoved the nasty test until full debugging
18039 (-43)OKChecked 29 Python scripts, found 0 errors.nholmberCDFT: Adjust tolerances
18038 (-44)nholmberCDFT: Add spin channel specific constraints
18037 (-45)OKChecked 29 Python scripts, found 0 errors.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)OKChecked 29 Python scripts, found 0 errors.pseewaldERI MME: increase test tolerance
18033 (-49)OKChecked 29 Python scripts, found 0 errors.pseewaldERI MME: more stable tests for numerical stress
18032 (-50)OKChecked 29 Python scripts, found 0 errors.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)OKChecked 29 Python scripts, found 0 errors.pseewaldERI 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)alazzarofix one more valgrind problems with uninitialised values, by specifying ALLOCATABLE arrays
18025 (-57)agloessDBCSR: (Re)enable assert for missing CUDA kernels.
18024 (-58)OKChecked 29 Python scripts, found 0 errors.agloessPrettify.
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)jhutterLRIGPW: bug fixes for memory leaks and OpenMP dependencies
18020 (-62)OKChecked 29 Python scripts, found 0 errors.alazzaroenable tests for single rank
18019 (-63)OKChecked 29 Python scripts, found 0 errors.alazzarofix conventions
18018 (-64)alazzaromove regtests-5 tests without refs in a separate directory
18017 (-65)rybkinjrDFT embedding added
18016 (-66)alazzaroDBCSR: improve performance in make_images
18015 (-67)nholmberCDFT: Enable SVD without SCALAPACK, reenable tests for serial binaries
18014 (-68)nholmberCDFT: 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)OKChecked 29 Python scripts, found 0 errors.jhutterLRIGPW: Critical section, reset one regtest
18010 (-72)jhutterLRIGPW: Allocation bug fix for OpenMP
18009 (-73)jhutterLRIGPW: screening for three index integral contraction, OpenMP code
18008 (-74)OKChecked 29 Python scripts, found 0 errors.jhutterLRIGPW: refactoring of KS build
18007 (-75)jhutterremove debug statement
18006 (-76)jhutterLRIGPW: refactoring of memory usage, reduce memory footprint
18005 (-77)OKChecked 29 Python scripts, found 0 errors.jhutterSome optimizations on abc_contract
18004 (-78)ibethuneAdapt auto-regtest for non-Linux OS
18003 (-79)OKChecked 29 Python scripts, found 0 errors.jhutterFist + peridoic displacement field: bug fix forces
18002 (-80)OKChecked 29 Python scripts, found 0 errors.jhutterRIGPW: minor adjustments
18001 (-81)OKChecked 29 Python scripts, found 0 errors.jhutterRIGPW: forces and parallelization
18000 (-82)OKChecked 29 Python scripts, found 0 errors.sandermattfix -- appearing in filenames, by removing empty middle_name strings
17999 (-83)sandermattenable forces printing during geo_opt and cell_opt
17998 (-84)OKChecked 29 Python scripts, found 0 errors.jhutterPrettify
17997 (-85)jhutterMore towards a complete RIGPW method implementation
17996 (-86)OKChecked 29 Python scripts, found 0 errors.jhutterMC cluster moves bug fix + 1 new regtest (Himanshu Goel)
17995 (-87)OKChecked 29 Python scripts, found 0 errors.hbanifix typo.
17994 (-88)OKChecked 29 Python scripts, found 0 errors.oschuettFix conventions
17993 (-89)oschuettPIMD: Fix overflow
17992 (-90)OKChecked 29 Python scripts, found 0 errors.jhutterTowards RI-GPW method, LRI basis input only with BASIS_SET possible.
17991 (-91)OKChecked 29 Python scripts, found 0 errors.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)OKChecked 29 Python scripts, found 0 errors.oschuettAdd Dockerfiles
17987 (-95)hforbertIncreasing PILE sampling Efficency [Felix Uhl / Fabien Brieuc]
17986 (-96)OKChecked 29 Python scripts, found 0 errors.hbanilone keywords.
17985 (-97)OKChecked 29 Python scripts, found 0 errors.hbanifix access to uninitialized environment.
17984 (-98)OKChecked 29 Python scripts, found 0 errors.jhutterName special k-points in band structure calculation
17983 (-99)jhutterAll electron crystal basis sets (Bredow, Bonn)

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Page last updated: 2017-10-17T11:25:24