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RevisionStatusSummaryAuthorCommit Message
18082 (0)OKChecked 1243 files.rybkinjradjust tolerance in embedding test
18081 (-1)OKChecked 1243 files.alazzarofix bug in the previous commit when nprocs>1
18080 (-2)OKChecked 1243 files.alazzaroclose file for restart
18079 (-3)OKChecked 1243 files.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 1243 files.rybkinjradded test dependence on another test in embedding
18077 (-5)OKChecked 1243 files.rybkinjrchanged the test reference
18076 (-6)rybkinjrchanged the test failing with farming
18075 (-7)OKChecked 1243 files.rybkinjrfixed constant potential and added a test
18074 (-8)OKChecked 1243 files.jhutterEva Perlt (Bonn): new B97 paramtrization + short range D3 correction
18073 (-9)OKChecked 1243 files.agloessVDW-corr: Adjust tolerance.
18072 (-10)OKChecked 1243 files.rybkinjrenable restart with embedding
18071 (-11)OKChecked 1243 files.jhutterBug fix: Grimme D3 C9 term: use original parameter
18070 (-12)OKChecked 1243 files.nholmberCDFT: Tidy input descriptions
18069 (-13)OKChecked 1243 files.mkrackAdd cell optimisation constraint and 3 new regression tests
18068 (-14)OKChecked 1243 files.sandermattemd: fix input description
18067 (-15)OKChecked 1243 files.mkrackDrop ACML and advance to GFortran 6.4
18066 (-16)OKChecked 1243 files.mkrackDrop ACML and advance to GFortran 6.4
18065 (-17)OKChecked 1243 files.nholmberWavelet: Prevent array access when index out of range
18064 (-18)OKChecked 1243 files.sandermattlbfgs: fix geometry optimisations with a trust radius of exactly 0
18063 (-19)OKChecked 1243 files.agloessTOOLCHAIN: Correct description and trigger usage of new current-toolchain (r18061).
18062 (-20)OKChecked 1243 files.rybkinjrenable HF/MP2 embedded in DFT and a corresponding test
18061 (-21)OKChecked 1243 files.agloessTOOLCHAIN: Partially revert r18060.
18060 (-22)OKChecked 1243 files.agloessTOOLCHAIN: Add AMD-Ryzen support by OpenBLAS upgrade.
18059 (-23)OKChecked 1243 files.hbani(implicit ps) apply unit conversion on default values.
18058 (-24)OKChecked 1243 files.alazzaroDBCSR: change report from elements to bytes
18057 (-25)OKChecked 1243 files.rybkinjradd libint specification in TEST_DIRS for embedding test
18056 (-26)OKChecked 1243 files.rybkinjrembedding debug and test
18055 (-27)OKChecked 1243 files.mkrackUpdate PSI ssmp regression tester
18054 (-28)OKChecked 1243 files.hbaniclarify description.
18053 (-29)OKChecked 1243 files.mkrackUpdate PSI psmp regresssion tester
18052 (-30)OKChecked 1243 files.mkrackUpdate PSI pdbg regression tester
18051 (-31)OKChecked 1243 files.rybkinjrformatting
18050 (-32)FAILEDCode not invariant under "make pretty"rybkinjrdelete embed for now
18049 (-33)OKChecked 1243 files.rybkinjranother fix
18048 (-34)OKChecked 1243 files.rybkinjrfixed test
18047 (-35)OKChecked 1243 files.rybkinjrbug fix and test restore in embedding
18046 (-36)OKChecked 1243 files.ibethuneFix uninitialised value
18045 (-37)OKChecked 1243 files.oschuettlibint: remove outdated note
18044 (-38)OKChecked 1243 files.alazzaroDBCSR: fix an overflow in the final statistics
18043 (-39)OKChecked 1243 files.jhutterLRI: distant pair approximation (basic implementation)
18042 (-40)OKChecked 1242 files.nholmberCDFT: One more tolerance adjustment
18041 (-41)OKChecked 1242 files.nholmberCDFT: Increase tolerances
18040 (-42)OKChecked 1242 files.rybkinjrremoved the nasty test until full debugging
18039 (-43)OKChecked 1242 files.nholmberCDFT: Adjust tolerances
18038 (-44)OKChecked 1242 files.nholmberCDFT: Add spin channel specific constraints
18037 (-45)OKChecked 1242 files.rybkinjrimprove parallel DFT embedding, added a test
18036 (-46)OKChecked 1242 files.alazzarofix a typo in the previous commit
18035 (-47)OKChecked 1242 files.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 1242 files.pseewaldERI MME: increase test tolerance
18033 (-49)OKChecked 1242 files.pseewaldERI MME: more stable tests for numerical stress
18032 (-50)OKChecked 1242 files.pseewaldERI MME: simplify loop to avoid false valgrind positive
18031 (-51)OKChecked 1242 files.pseewaldERI MME: increase test tolerance for numerical stress
18030 (-52)OKChecked 1242 files.agloessERI MME: Remove unused debug parameter.
18029 (-53)OKChecked 1242 files.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)OKChecked 1242 files.alazzaroadjust tol. for 8 ranks
18026 (-56)OKChecked 1242 files.alazzarofix one more valgrind problems with uninitialised values, by specifying ALLOCATABLE arrays
18025 (-57)OKChecked 1242 files.agloessDBCSR: (Re)enable assert for missing CUDA kernels.
18024 (-58)OKChecked 1242 files.agloessPrettify.
18023 (-59)alazzarofix valgrind problems with uninitialised values, by replacing POINTER wtih ALLOCATABLE arrays
18022 (-60)FAILEDCode not invariant under "make pretty"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)OKChecked 1242 files.jhutterLRIGPW: bug fixes for memory leaks and OpenMP dependencies
18020 (-62)OKChecked 1242 files.alazzaroenable tests for single rank
18019 (-63)OKChecked 1242 files.alazzarofix conventions
18018 (-64)OKChecked 1242 files.alazzaromove regtests-5 tests without refs in a separate directory
18017 (-65)OKChecked 1242 files.rybkinjrDFT embedding added
18016 (-66)OKChecked 1240 files.alazzaroDBCSR: improve performance in make_images
18015 (-67)OKChecked 1240 files.nholmberCDFT: Enable SVD without SCALAPACK, reenable tests for serial binaries
18014 (-68)OKChecked 1240 files.nholmberCDFT: Disable new tests for serial binaries
18013 (-69)OKChecked 1240 files.nholmberCDFT: Fix undefined symbol
18012 (-70)OKChecked 1240 files.nholmberCDFT: Add support for diagonalization and fractionally occupied orbitals
18011 (-71)OKChecked 1240 files.jhutterLRIGPW: Critical section, reset one regtest
18010 (-72)OKChecked 1240 files.jhutterLRIGPW: Allocation bug fix for OpenMP
18009 (-73)OKChecked 1240 files.jhutterLRIGPW: screening for three index integral contraction, OpenMP code
18008 (-74)OKChecked 1240 files.jhutterLRIGPW: refactoring of KS build
18007 (-75)OKChecked 1240 files.jhutterremove debug statement
18006 (-76)jhutterLRIGPW: refactoring of memory usage, reduce memory footprint
18005 (-77)OKChecked 1240 files.jhutterSome optimizations on abc_contract
18004 (-78)OKChecked 1240 files.ibethuneAdapt auto-regtest for non-Linux OS
18003 (-79)OKChecked 1240 files.jhutterFist + peridoic displacement field: bug fix forces
18002 (-80)OKChecked 1240 files.jhutterRIGPW: minor adjustments
18001 (-81)OKChecked 1240 files.jhutterRIGPW: forces and parallelization
18000 (-82)OKChecked 1240 files.sandermattfix -- appearing in filenames, by removing empty middle_name strings
17999 (-83)OKChecked 1240 files.sandermattenable forces printing during geo_opt and cell_opt
17998 (-84)OKChecked 1240 files.jhutterPrettify
17997 (-85)FAILEDCode not invariant under "make pretty"jhutterMore towards a complete RIGPW method implementation
17996 (-86)OKChecked 1238 files.jhutterMC cluster moves bug fix + 1 new regtest (Himanshu Goel)
17995 (-87)OKChecked 1238 files.hbanifix typo.
17994 (-88)OKChecked 1238 files.oschuettFix conventions
17993 (-89)oschuettPIMD: Fix overflow
17992 (-90)OKChecked 1238 files.jhutterTowards RI-GPW method, LRI basis input only with BASIS_SET possible.
17991 (-91)OKChecked 1238 files.oschuettDocker: Simplify and use CSCS-compatible mpich version
17990 (-92)OKChecked 1238 files.jhutterFix Bug #46 (Alrik Stegmaier): increase string length for XC reference
17989 (-93)OKChecked 1238 files.hbaniclarify input description.
17988 (-94)OKChecked 1238 files.oschuettAdd Dockerfiles
17987 (-95)OKChecked 1238 files.hforbertIncreasing PILE sampling Efficency [Felix Uhl / Fabien Brieuc]
17986 (-96)OKChecked 1238 files.hbanilone keywords.
17985 (-97)OKChecked 1238 files.hbanifix access to uninitialized environment.
17984 (-98)OKChecked 1238 files.jhutterName special k-points in band structure calculation
17983 (-99)OKChecked 1238 files.jhutterAll electron crystal basis sets (Bredow, Bonn)

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Page last updated: 2017-10-17T11:20:58