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| Revision | Status | Summary | Author | Commit Message |
|---|---|---|---|---|
| 18082 (0) | rybkinjr | adjust tolerance in embedding test | ||
| 18081 (-1) | OK | correct: 2894 / 2894; 17min | alazzaro | fix bug in the previous commit when nprocs>1 |
| 18080 (-2) | alazzaro | close file for restart | ||
| 18079 (-3) | agloess | ELPA: Add support for ELPA-2017. Adjust renamed dummy arguments and accommodate for new module enumerating ELPA-kernels as PARAMETERs. (Hans Pabst) | ||
| 18078 (-4) | OK | correct: 2894 / 2894; 17min | rybkinjr | added test dependence on another test in embedding |
| 18077 (-5) | rybkinjr | changed the test reference | ||
| 18076 (-6) | rybkinjr | changed the test failing with farming | ||
| 18075 (-7) | OK | correct: 2894 / 2894; 17min | rybkinjr | fixed constant potential and added a test |
| 18074 (-8) | jhutter | Eva Perlt (Bonn): new B97 paramtrization + short range D3 correction | ||
| 18073 (-9) | agloess | VDW-corr: Adjust tolerance. | ||
| 18072 (-10) | OK | correct: 2891 / 2891; 16min | rybkinjr | enable restart with embedding |
| 18071 (-11) | jhutter | Bug fix: Grimme D3 C9 term: use original parameter | ||
| 18070 (-12) | OK | correct: 2890 / 2890; 16min | nholmber | CDFT: Tidy input descriptions |
| 18069 (-13) | OK | correct: 2890 / 2890; 16min | mkrack | Add cell optimisation constraint and 3 new regression tests |
| 18068 (-14) | OK | correct: 2887 / 2887; 16min | sandermatt | emd: fix input description |
| 18067 (-15) | mkrack | Drop ACML and advance to GFortran 6.4 | ||
| 18066 (-16) | mkrack | Drop ACML and advance to GFortran 6.4 | ||
| 18065 (-17) | nholmber | Wavelet: Prevent array access when index out of range | ||
| 18064 (-18) | sandermatt | lbfgs: fix geometry optimisations with a trust radius of exactly 0 | ||
| 18063 (-19) | OK | correct: 2887 / 2887; 16min | agloess | TOOLCHAIN: Correct description and trigger usage of new current-toolchain (r18061). |
| 18062 (-20) | OK | correct: 2887 / 2887; 16min | rybkinjr | enable HF/MP2 embedded in DFT and a corresponding test |
| 18061 (-21) | agloess | TOOLCHAIN: Partially revert r18060. | ||
| 18060 (-22) | agloess | TOOLCHAIN: Add AMD-Ryzen support by OpenBLAS upgrade. | ||
| 18059 (-23) | OK | correct: 2886 / 2886; 16min | hbani | (implicit ps) apply unit conversion on default values. |
| 18058 (-24) | OK | correct: 2886 / 2886; 16min | alazzaro | DBCSR: change report from elements to bytes |
| 18057 (-25) | OK | correct: 2886 / 2886; 16min | rybkinjr | add libint specification in TEST_DIRS for embedding test |
| 18056 (-26) | OK | correct: 2886 / 2886; 16min | rybkinjr | embedding debug and test |
| 18055 (-27) | mkrack | Update PSI ssmp regression tester | ||
| 18054 (-28) | hbani | clarify description. | ||
| 18053 (-29) | mkrack | Update PSI psmp regresssion tester | ||
| 18052 (-30) | mkrack | Update PSI pdbg regression tester | ||
| 18051 (-31) | OK | correct: 2885 / 2885; 16min | rybkinjr | formatting |
| 18050 (-32) | rybkinjr | delete embed for now | ||
| 18049 (-33) | rybkinjr | another fix | ||
| 18048 (-34) | rybkinjr | fixed test | ||
| 18047 (-35) | rybkinjr | bug fix and test restore in embedding | ||
| 18046 (-36) | OK | correct: 2885 / 2885; 16min | ibethune | Fix uninitialised value |
| 18045 (-37) | FAILED | correct: 2882 / 2885; failed: 3; 16min | oschuett | libint: remove outdated note |
| 18044 (-38) | FAILED | correct: 2882 / 2885; failed: 3; 16min | alazzaro | DBCSR: fix an overflow in the final statistics |
| 18043 (-39) | FAILED | correct: 2882 / 2885; failed: 3; 16min | jhutter | LRI: distant pair approximation (basic implementation) |
| 18042 (-40) | OK | correct: 2885 / 2885; 16min | nholmber | CDFT: One more tolerance adjustment |
| 18041 (-41) | nholmber | CDFT: Increase tolerances | ||
| 18040 (-42) | OK | correct: 2885 / 2885; 16min | rybkinjr | removed the nasty test until full debugging |
| 18039 (-43) | FAILED | correct: 2885 / 2886; failed: 1; 12min | nholmber | CDFT: Adjust tolerances |
| 18038 (-44) | nholmber | CDFT: Add spin channel specific constraints | ||
| 18037 (-45) | FAILED | correct: 2882 / 2883; failed: 1; 16min | rybkinjr | improve parallel DFT embedding, added a test |
| 18036 (-46) | alazzaro | fix a typo in the previous commit | ||
| 18035 (-47) | alazzaro | introducing a flag to disable timings: GLOBAL%TIMINGS%TIMINGS_LEVEL. Default 1=all timings are reported. Set to 0 to disable it | ||
| 18034 (-48) | OK | correct: 2882 / 2882; 16min | pseewald | ERI MME: increase test tolerance |
| 18033 (-49) | OK | correct: 2882 / 2882; 16min | pseewald | ERI MME: more stable tests for numerical stress |
| 18032 (-50) | OK | correct: 2882 / 2882; 16min | pseewald | ERI MME: simplify loop to avoid false valgrind positive |
| 18031 (-51) | pseewald | ERI MME: increase test tolerance for numerical stress | ||
| 18030 (-52) | agloess | ERI MME: Remove unused debug parameter. | ||
| 18029 (-53) | OK | correct: 2882 / 2882; 15min | pseewald | ERI MME: efficient implementation for non-ortho cells. |
| 18028 (-54) | alazzaro | move regtest-ot-1 vib tests in a specific directory, do not run when mpiranks>4 | ||
| 18027 (-55) | alazzaro | adjust tol. for 8 ranks | ||
| 18026 (-56) | alazzaro | fix one more valgrind problems with uninitialised values, by specifying ALLOCATABLE arrays | ||
| 18025 (-57) | agloess | DBCSR: (Re)enable assert for missing CUDA kernels. | ||
| 18024 (-58) | OK | correct: 2877 / 2877; 15min | agloess | Prettify. |
| 18023 (-59) | alazzaro | fix valgrind problems with uninitialised values, by replacing POINTER wtih ALLOCATABLE arrays | ||
| 18022 (-60) | agloess | DBCSR: 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) | jhutter | LRIGPW: bug fixes for memory leaks and OpenMP dependencies | ||
| 18020 (-62) | OK | correct: 2875 / 2877; new: 2; 15min | alazzaro | enable tests for single rank |
| 18019 (-63) | OK | correct: 2863 / 2863; 16min | alazzaro | fix conventions |
| 18018 (-64) | alazzaro | move regtests-5 tests without refs in a separate directory | ||
| 18017 (-65) | rybkinjr | DFT embedding added | ||
| 18016 (-66) | alazzaro | DBCSR: improve performance in make_images | ||
| 18015 (-67) | nholmber | CDFT: Enable SVD without SCALAPACK, reenable tests for serial binaries | ||
| 18014 (-68) | nholmber | CDFT: Disable new tests for serial binaries | ||
| 18013 (-69) | nholmber | CDFT: Fix undefined symbol | ||
| 18012 (-70) | nholmber | CDFT: Add support for diagonalization and fractionally occupied orbitals | ||
| 18011 (-71) | OK | correct: 2868 / 2868; 15min | jhutter | LRIGPW: Critical section, reset one regtest |
| 18010 (-72) | jhutter | LRIGPW: Allocation bug fix for OpenMP | ||
| 18009 (-73) | jhutter | LRIGPW: screening for three index integral contraction, OpenMP code | ||
| 18008 (-74) | OK | correct: 2868 / 2868; 16min | jhutter | LRIGPW: refactoring of KS build |
| 18007 (-75) | jhutter | remove debug statement | ||
| 18006 (-76) | jhutter | LRIGPW: refactoring of memory usage, reduce memory footprint | ||
| 18005 (-77) | OK | correct: 2868 / 2868; 15min | jhutter | Some optimizations on abc_contract |
| 18004 (-78) | ibethune | Adapt auto-regtest for non-Linux OS | ||
| 18003 (-79) | OK | correct: 2868 / 2868; 16min | jhutter | Fist + peridoic displacement field: bug fix forces |
| 18002 (-80) | OK | correct: 2868 / 2868; 16min | jhutter | RIGPW: minor adjustments |
| 18001 (-81) | OK | correct: 2868 / 2868; 16min | jhutter | RIGPW: forces and parallelization |
| 18000 (-82) | OK | correct: 2868 / 2868; 16min | sandermatt | fix -- appearing in filenames, by removing empty middle_name strings |
| 17999 (-83) | sandermatt | enable forces printing during geo_opt and cell_opt | ||
| 17998 (-84) | OK | correct: 2868 / 2868; 15min | jhutter | Prettify |
| 17997 (-85) | jhutter | More towards a complete RIGPW method implementation | ||
| 17996 (-86) | OK | correct: 2868 / 2868; 15min | jhutter | MC cluster moves bug fix + 1 new regtest (Himanshu Goel) |
| 17995 (-87) | OK | correct: 2867 / 2867; 16min | hbani | fix typo. |
| 17994 (-88) | OK | correct: 2867 / 2867; 16min | oschuett | Fix conventions |
| 17993 (-89) | oschuett | PIMD: Fix overflow | ||
| 17992 (-90) | OK | correct: 2867 / 2867; 15min | jhutter | Towards RI-GPW method, LRI basis input only with BASIS_SET possible. |
| 17991 (-91) | OK | correct: 2867 / 2867; 16min | oschuett | Docker: Simplify and use CSCS-compatible mpich version |
| 17990 (-92) | jhutter | Fix Bug #46 (Alrik Stegmaier): increase string length for XC reference | ||
| 17989 (-93) | hbani | clarify input description. | ||
| 17988 (-94) | OK | correct: 2867 / 2867; 16min | oschuett | Add Dockerfiles |
| 17987 (-95) | hforbert | Increasing PILE sampling Efficency [Felix Uhl / Fabien Brieuc] | ||
| 17986 (-96) | OK | correct: 2867 / 2867; 16min | hbani | lone keywords. |
| 17985 (-97) | OK | correct: 2867 / 2867; 16min | hbani | fix access to uninitialized environment. |
| 17984 (-98) | OK | correct: 2867 / 2867; 15min | jhutter | Name special k-points in band structure calculation |
| 17983 (-99) | jhutter | All electron crystal basis sets (Bredow, Bonn) |
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Page last updated: 2017-10-17T11:23:18