mirror of
https://github.com/cp2k/cp2k.git
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PINT: Add striding regtest
This commit is contained in:
cschran
hforbert
parent
77d3599b68
commit
6967d0f3f9
3 changed files with 333 additions and 249 deletions
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@ -15,4 +15,5 @@ he32_density.inp 40 2e-14 -6.843
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he32_only_worm.inp 40 1e-11 -7.4218580526706079E-005
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he32_only_worm_restart.inp 40 1e-11 -7.4132839644739615E-005
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water-in-helium-worm.inp 9 1e-11 -4.2313594800864277E-004
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water-in-helium-striding.inp 9 1e-11 9.2155027972146239E-002
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#EOF
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83
tests/Pimd/regtest-2/water-in-helium-striding.inp
Normal file
83
tests/Pimd/regtest-2/water-in-helium-striding.inp
Normal file
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@ -0,0 +1,83 @@
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&GLOBAL
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PROJECT_NAME water-in-helium-striding
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RUN_TYPE PINT
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PRINT_LEVEL MEDIUM
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&END GLOBAL
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&MOTION
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&PINT
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P 32
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PROC_PER_REPLICA 1
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NUM_STEPS 3
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DT 0.5
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NRESPA 1
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PROPAGATOR RPMD
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HARM_INT EXACT
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TEMP 7.5
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T_TOL 0.0
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TRANSFORMATION NORMAL
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&PILE
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&END PILE
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&HELIUM
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SOLUTE_INTERACTION MWATER
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POTENTIAL_FILE_NAME lj-test-pot.dat
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COORD_INIT_TEMP -1
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GET_FORCES LAST
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NATOMS 32
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NBEADS 16
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NUM_ENV 2
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INOROT 80
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IROT 40
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PERIODIC F
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CELL_SHAPE OCTAHEDRON
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SAMPLING_METHOD WORM
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DROPLET_RADIUS 20
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&WORM
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CENTROID_MOVE_FREQ 300
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CENTROID_MOVE_DRMAX 0.15
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STAGING_MOVE_REP 1
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STAGING_MOVE_L 1
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G-SECTOR_MOVE T
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G-SECTOR_MOVE_REP 10
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OPEN_CLOSE_MOVE_C 0.00005
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OPEN_CLOSE_MOVE_LMAX 5
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HEAD_TAIL_MOVE_LMAX 5
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SWAP_MOVE_LMAX 5
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WRITE T
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&END WORM
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&END HELIUM
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&END PINT
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&END MOTION
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&FORCE_EVAL
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METHOD FIST
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&MM
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&POISSON
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&EWALD
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GMAX 25
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&END EWALD
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&END POISSON
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&FORCEFIELD
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PARM_FILE_NAME ../../Fist/sample_pot/water.pot
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PARMTYPE CHM
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&CHARGE
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ATOM OT
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CHARGE -0.8476
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&END CHARGE
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&CHARGE
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ATOM HT
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CHARGE 0.4238
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&END CHARGE
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&END FORCEFIELD
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&END MM
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&SUBSYS
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&CELL
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ABC 8.0 8.0 8.0
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PERIODIC NONE
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&END CELL
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&TOPOLOGY
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COORD_FILE_NAME ../../Fist/sample_pdb/water_1.pdb
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COORD_FILE_FORMAT PDB
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&END TOPOLOGY
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&END SUBSYS
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&END FORCE_EVAL
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498
tests/TEST_DIRS
498
tests/TEST_DIRS
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@ -1,251 +1,251 @@
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# directories in this file will be scanned for a TEST_FILES entry, and used in regression testing of cp2k
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# additional fields are requirements on the list of cp2kflags provided by cp2k --version, i.e. regtests that will only run if a certain library has been linked in.
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# Directories have been reordered according the execution time needed for a gfortran pdbg run using 2 MPI tasks
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# in case a new directory is added just add it at the top of the list..
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# the order will be regularly checked and modified...
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QS/regtest-negf
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QS/regtest-negf-fft fftw3
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QS/regtest-ri-rpa-axk libint
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QS/regtest-ri-rpa-rse libint
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QS/regtest-cdft-hirshfeld-2 parallel mpiranks>1
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QS/regtest-cdft-hirshfeld
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SIRIUS/regtest-1 sirius
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xTB/regtest-1
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xTB/regtest-2
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xTB/regtest-3
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xTB/regtest-4
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xTB/regtest-5
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QS/regtest-almo-strong
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QS/regtest-elpa-2 elpa
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QS/regtest-cdft-5
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## directories in this file will be scanned for a TEST_FILES entry, and used in regression testing of cp2k
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## additional fields are requirements on the list of cp2kflags provided by cp2k --version, i.e. regtests that will only run if a certain library has been linked in.
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## Directories have been reordered according the execution time needed for a gfortran pdbg run using 2 MPI tasks
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## in case a new directory is added just add it at the top of the list..
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## the order will be regularly checked and modified...
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#QS/regtest-negf
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#QS/regtest-negf-fft fftw3
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#QS/regtest-ri-rpa-axk libint
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#QS/regtest-ri-rpa-rse libint
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#QS/regtest-cdft-hirshfeld-2 parallel mpiranks>1
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#QS/regtest-cdft-hirshfeld
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#SIRIUS/regtest-1 sirius
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#xTB/regtest-1
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#xTB/regtest-2
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#xTB/regtest-3
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#xTB/regtest-4
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#xTB/regtest-5
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#QS/regtest-almo-strong
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#QS/regtest-elpa-2 elpa
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#QS/regtest-cdft-5
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Pimd/regtest-1
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Pimd/regtest-2
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QS/regtest-mp2-grad libint
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QS/regtest-kp-2
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QS/regtest-pao-2
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QS/regtest-tddfpt-2 libint
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QS/regtest-p-efield
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QS/regtest-mp2-stress libint
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QS/regtest-ri-rpa libint
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QS/regtest-kg libxc
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QS/regtest-gpw-4
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QS/regtest-gpw-8
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QS/regtest-gpw-2-3
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QS/regtest-sccs-3
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QS/regtest-gpw-5
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QS/regtest-hfx libint
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QS/regtest-hfx-2 libint
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Fist/regtest-7-1
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QS/regtest-mom-2 libint
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QS/regtest-gw libint
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QS/regtest-rel
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QS/regtest-admm-qps libint
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QS/regtest-sccs-1
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QS/regtest-kp-1
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QS/regtest-kp-3
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QS/regtest-slab
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ATOM/regtest-pseudo
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DFTB/regtest-scc
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DFTB/regtest-scc-2
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QS/regtest-gpw-3
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QS/regtest-ot
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QS/regtest-gpw-1 libint
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QS/regtest-ps-implicit-2-1
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QS/regtest-rtp-3
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QS/regtest-dft-vdw-corr-3 libxc
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Fist/regtest-opt
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QS/regtest-hfx-block libint
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QS/regtest-ls-rtp
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QMMM/SE/regtest-force-mixing
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QS/regtest-xc
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QS/regtest-hfx-wfn-fitting libint
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QS/regtest-tddfpt
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QS/regtest-libxc libxc libint
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QS/regtest-ps-implicit-2-2
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QMMM/QS/regtest-1
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QS/regtest-gpw-6-2
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Fist/regtest-12
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QS/regtest-lvlshift
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QS/regtest-plus_u
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QS/regtest-embed libint
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QS/regtest-ps-implicit-1-3 fftw3
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QS/regtest-admm-4 libint
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ATOM/regtest-1
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QS/regtest-gw-ic-model
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QS/regtest-almo-md
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QS/regtest-pao-1
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QS/regtest-ri-mp2 libint
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QS/regtest-almo-2
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QS/regtest-nonortho
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QS/regtest-gapw-4 libint
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QMMM/SE/regtest
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Fist/regtest-7-2
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QS/regtest-nmr-uks-1
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QS/regtest-hfx-periodic libint
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QS/regtest-hybrid-4 libint libxc
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QS/regtest-gapw
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QS/regtest-nmr-6
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QS/regtest-ot-1
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QMMM/QS/regtest-cdft parallel mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24
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SE/regtest-2-2
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QS/regtest-gapw-1
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QS/regtest-ps-implicit-1-1 fftw3
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QS/regtest-pao-4
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QS/regtest-pod
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Fist/regtest-5
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QS/regtest-nmr-1
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QS/regtest-ot-2
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QS/regtest-almo-1
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Fist/regtest-1-4
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SE/regtest-3-4
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QS/regtest-mp2-3 libint
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QS/regtest-sccs-2
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QS/regtest-dm-ls-scf-3
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QS/regtest-hole-funct
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MC/regtest
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SE/regtest-3-2
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QS/regtest-bs
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QS/regtest-dft-filtermat
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QS/regtest-nmr-4
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QS/regtest-gpw-7
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Fist/regtest-pol
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Fist/regtest-6
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QS/regtest-ps-implicit-1-2 fftw3
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SE/regtest-2-1
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QS/regtest-dft-vdw-corr-2 libxc
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QS/regtest-sparsity libint
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QS/regtest-admm-2 libint
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QS/regtest-double-hybrid-2 libint
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SE/regtest
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QS/regtest-dm-ls-scf-1
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QS/regtest-admm-dm libint
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QS/regtest-md-extrap
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QS/regtest-double-hybrid-3 libint
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QS/regtest-ps-implicit-2-3
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QS/regtest-gpw-2-2
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QS/regtest-epr-1
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Fist/regtest-4
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Fist/regtest-3
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QS/regtest-rma libint mpi3
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QS/regtest-hybrid-3 libint
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Fist/regtest-excl-R
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QMMM/QS/regtest-3
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Fist/regtest-excl-G
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ATOM/regtest-2
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QS/regtest-lrigpw
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QS/regtest-lrigpw-2
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QS/regtest-admm-3 libint
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QS/regtest-cdft-3 parallel mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24
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QS/regtest-gw-cubic libint
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QS/regtest-double-hybrid-1 libint
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QS/regtest-mp2-4 libint
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QS/regtest-sym-3
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QS/regtest-gpw-6-4
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LIBTEST
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Fist/regtest-5-vib mpiranks==1||mpiranks==2||mpiranks==4
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QS/regtest-hfx-stress libint
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QS/regtest-admm-1 libint
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QS/regtest-sym-4
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QS/regtest-sym-2
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QS/regtest-gapw-3
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QS/regtest-sym-5
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QS/regtest-ri-laplace-mp2 libint
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QS/regtest-pexsi pexsi
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QS/regtest-sym-1
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QS/regtest-rma-3D libint mpi3 mpiranks==8
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QS/regtest-rpa-cubic-scaling libint mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24
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QS/regtest-cdft-4-3
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Fist/regtest-1-2
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Fist/regtest-1-3
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QS/regtest-cdft-diag
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QS/regtest-rtp-2
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QS/regtest-gpw-6-3
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Fist/regtest-15
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QS/regtest-hybrid-2 libint
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QS/regtest-dm-ls-scf-2
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QS/regtest-cdft-4-2
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DFTB/regtest-nonscc
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Fist/regtest-2
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SE/regtest-4
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QS/regtest-nmr-5
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QMMM/QS/regtest-shell-pol
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TMC/regtest_ana_on_the_fly parallel mpiranks>2
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QS/regtest-stress
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QS/regtest-hirshfeld
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QMMM/QS/regtest-image
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NEB/regtest-4
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QS/regtest-meta
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QS/regtest-mp2-2 libint
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QS/regtest-ot-refine-2
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QS/regtest-gpw-2-1
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QS/regtest-dft-vdw-corr-1
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QMMM/DFTB/regtest
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QMMM/xTB/regtest
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QS/regtest-gpw-9 libxc
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QMMM/QS/regtest-gapw libint
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QS/regtest-cdft-4-1
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QMMM/QS/regtest-4
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TMC/regtest parallel mpiranks>1
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Fist/regtest-1-1
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QS/regtest-chi-1
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Fist/regtest-14
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Fist/regtest-10
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QS/regtest-ot-refine
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QS/regtest-cdft-1
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QMMM/SE/regtest_2
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QS/regtest-mp2-1 libint
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QS/regtest-gapw-2
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QMMM/QS/regtest-2-erf
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QS/regtest-md-lgvregion
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QMMM/QS/regtest-2-swave
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Fist/regtest-8
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QS/regtest-cdft-2
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QS/regtest-almo-eda
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Fist/regtest-gauss
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SE/regtest-3-3
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QS/regtest-epr-2
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QS/regtest-ot-1-vib mpiranks==1||mpiranks==2||mpiranks==4
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QS/regtest-elpa-qr elpa mpiranks==1||mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==8
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QS/regtest-all-electron
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QS/regtest-hybrid-1 libint
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FARMING/regtest-1
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TMC/regtest_ana_post_proc parallel mpiranks>1
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FE/regtest-1
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Fist/regtest-9
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QS/regtest-ot-refine-3
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Fist/regtest-11
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QS/regtest-as libint
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QS/regtest-rtp-1
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Fist/regtest-13
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QS/regtest-nmr-3
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NEB/regtest-2
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QS/regtest-cdft-3-1
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QS/regtest-mom-1
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NEB/regtest-1
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QS/regtest-kind
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QS/regtest-pao-3
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optimize_input/regtest-1
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QS/regtest-spin-spin-1
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QS/regtest-properties/resp
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QS/regtest-nmr-2
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SE/regtest-3-1
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Fist/regtest-field
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FE/regtest-3
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QS/regtest-optbas
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QS/regtest-elpa elpa mpiranks==1||mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==8||mpiranks==16
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QS/regtest-linearscaling
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SWARM/regtest-glbopt-1
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TAMC/regtest
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QS
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NEB/regtest-3
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QS/regtest-polar
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QS/regtest-lsroks
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QMMM/QS/regtest-lrigpw
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FE/regtest-2
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QS/regtest-fftw fftw3
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Fist/regtest-quip quip
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ATOM/regtest-libxc libxc
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Fist/regtest-plumed2 plumed2
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QS/regtest-sto
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QS/regtest-ri-laplace-mp2-cubic libint mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24
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QS/regtest-dm-ls-scf-4
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#QS/regtest-mp2-grad libint
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#QS/regtest-kp-2
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#QS/regtest-pao-2
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#QS/regtest-tddfpt-2 libint
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#QS/regtest-p-efield
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#QS/regtest-mp2-stress libint
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#QS/regtest-ri-rpa libint
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#QS/regtest-kg libxc
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#QS/regtest-gpw-4
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#QS/regtest-gpw-8
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#QS/regtest-gpw-2-3
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#QS/regtest-sccs-3
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#QS/regtest-gpw-5
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#QS/regtest-hfx libint
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#QS/regtest-hfx-2 libint
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#Fist/regtest-7-1
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#QS/regtest-mom-2 libint
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#QS/regtest-gw libint
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#QS/regtest-rel
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#QS/regtest-admm-qps libint
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#QS/regtest-sccs-1
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#QS/regtest-kp-1
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#QS/regtest-kp-3
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#QS/regtest-slab
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#ATOM/regtest-pseudo
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#DFTB/regtest-scc
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#DFTB/regtest-scc-2
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#QS/regtest-gpw-3
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#QS/regtest-ot
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#QS/regtest-gpw-1 libint
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#QS/regtest-ps-implicit-2-1
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#QS/regtest-rtp-3
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#QS/regtest-dft-vdw-corr-3 libxc
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#Fist/regtest-opt
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#QS/regtest-hfx-block libint
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#QS/regtest-ls-rtp
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#QMMM/SE/regtest-force-mixing
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#QS/regtest-xc
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#QS/regtest-hfx-wfn-fitting libint
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#QS/regtest-tddfpt
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#QS/regtest-libxc libxc libint
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#QS/regtest-ps-implicit-2-2
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#QMMM/QS/regtest-1
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#QS/regtest-gpw-6-2
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#Fist/regtest-12
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#QS/regtest-lvlshift
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#QS/regtest-plus_u
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#QS/regtest-embed libint
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#QS/regtest-ps-implicit-1-3 fftw3
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#QS/regtest-admm-4 libint
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#ATOM/regtest-1
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#QS/regtest-gw-ic-model
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#QS/regtest-almo-md
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#QS/regtest-pao-1
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||||
#QS/regtest-ri-mp2 libint
|
||||
#QS/regtest-almo-2
|
||||
#QS/regtest-nonortho
|
||||
#QS/regtest-gapw-4 libint
|
||||
#QMMM/SE/regtest
|
||||
#Fist/regtest-7-2
|
||||
#QS/regtest-nmr-uks-1
|
||||
#QS/regtest-hfx-periodic libint
|
||||
#QS/regtest-hybrid-4 libint libxc
|
||||
#QS/regtest-gapw
|
||||
#QS/regtest-nmr-6
|
||||
#QS/regtest-ot-1
|
||||
#QMMM/QS/regtest-cdft parallel mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24
|
||||
#SE/regtest-2-2
|
||||
#QS/regtest-gapw-1
|
||||
#QS/regtest-ps-implicit-1-1 fftw3
|
||||
#QS/regtest-pao-4
|
||||
#QS/regtest-pod
|
||||
#Fist/regtest-5
|
||||
#QS/regtest-nmr-1
|
||||
#QS/regtest-ot-2
|
||||
#QS/regtest-almo-1
|
||||
#Fist/regtest-1-4
|
||||
#SE/regtest-3-4
|
||||
#QS/regtest-mp2-3 libint
|
||||
#QS/regtest-sccs-2
|
||||
#QS/regtest-dm-ls-scf-3
|
||||
#QS/regtest-hole-funct
|
||||
#MC/regtest
|
||||
#SE/regtest-3-2
|
||||
#QS/regtest-bs
|
||||
#QS/regtest-dft-filtermat
|
||||
#QS/regtest-nmr-4
|
||||
#QS/regtest-gpw-7
|
||||
#Fist/regtest-pol
|
||||
#Fist/regtest-6
|
||||
#QS/regtest-ps-implicit-1-2 fftw3
|
||||
#SE/regtest-2-1
|
||||
#QS/regtest-dft-vdw-corr-2 libxc
|
||||
#QS/regtest-sparsity libint
|
||||
#QS/regtest-admm-2 libint
|
||||
#QS/regtest-double-hybrid-2 libint
|
||||
#SE/regtest
|
||||
#QS/regtest-dm-ls-scf-1
|
||||
#QS/regtest-admm-dm libint
|
||||
#QS/regtest-md-extrap
|
||||
#QS/regtest-double-hybrid-3 libint
|
||||
#QS/regtest-ps-implicit-2-3
|
||||
#QS/regtest-gpw-2-2
|
||||
#QS/regtest-epr-1
|
||||
#Fist/regtest-4
|
||||
#Fist/regtest-3
|
||||
#QS/regtest-rma libint mpi3
|
||||
#QS/regtest-hybrid-3 libint
|
||||
#Fist/regtest-excl-R
|
||||
#QMMM/QS/regtest-3
|
||||
#Fist/regtest-excl-G
|
||||
#ATOM/regtest-2
|
||||
#QS/regtest-lrigpw
|
||||
#QS/regtest-lrigpw-2
|
||||
#QS/regtest-admm-3 libint
|
||||
#QS/regtest-cdft-3 parallel mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24
|
||||
#QS/regtest-gw-cubic libint
|
||||
#QS/regtest-double-hybrid-1 libint
|
||||
#QS/regtest-mp2-4 libint
|
||||
#QS/regtest-sym-3
|
||||
#QS/regtest-gpw-6-4
|
||||
#LIBTEST
|
||||
#Fist/regtest-5-vib mpiranks==1||mpiranks==2||mpiranks==4
|
||||
#QS/regtest-hfx-stress libint
|
||||
#QS/regtest-admm-1 libint
|
||||
#QS/regtest-sym-4
|
||||
#QS/regtest-sym-2
|
||||
#QS/regtest-gapw-3
|
||||
#QS/regtest-sym-5
|
||||
#QS/regtest-ri-laplace-mp2 libint
|
||||
#QS/regtest-pexsi pexsi
|
||||
#QS/regtest-sym-1
|
||||
#QS/regtest-rma-3D libint mpi3 mpiranks==8
|
||||
#QS/regtest-rpa-cubic-scaling libint mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24
|
||||
#QS/regtest-cdft-4-3
|
||||
#Fist/regtest-1-2
|
||||
#Fist/regtest-1-3
|
||||
#QS/regtest-cdft-diag
|
||||
#QS/regtest-rtp-2
|
||||
#QS/regtest-gpw-6-3
|
||||
#Fist/regtest-15
|
||||
#QS/regtest-hybrid-2 libint
|
||||
#QS/regtest-dm-ls-scf-2
|
||||
#QS/regtest-cdft-4-2
|
||||
#DFTB/regtest-nonscc
|
||||
#Fist/regtest-2
|
||||
#SE/regtest-4
|
||||
#QS/regtest-nmr-5
|
||||
#QMMM/QS/regtest-shell-pol
|
||||
#TMC/regtest_ana_on_the_fly parallel mpiranks>2
|
||||
#QS/regtest-stress
|
||||
#QS/regtest-hirshfeld
|
||||
#QMMM/QS/regtest-image
|
||||
#NEB/regtest-4
|
||||
#QS/regtest-meta
|
||||
#QS/regtest-mp2-2 libint
|
||||
#QS/regtest-ot-refine-2
|
||||
#QS/regtest-gpw-2-1
|
||||
#QS/regtest-dft-vdw-corr-1
|
||||
#QMMM/DFTB/regtest
|
||||
#QMMM/xTB/regtest
|
||||
#QS/regtest-gpw-9 libxc
|
||||
#QMMM/QS/regtest-gapw libint
|
||||
#QS/regtest-cdft-4-1
|
||||
#QMMM/QS/regtest-4
|
||||
#TMC/regtest parallel mpiranks>1
|
||||
#Fist/regtest-1-1
|
||||
#QS/regtest-chi-1
|
||||
#Fist/regtest-14
|
||||
#Fist/regtest-10
|
||||
#QS/regtest-ot-refine
|
||||
#QS/regtest-cdft-1
|
||||
#QMMM/SE/regtest_2
|
||||
#QS/regtest-mp2-1 libint
|
||||
#QS/regtest-gapw-2
|
||||
#QMMM/QS/regtest-2-erf
|
||||
#QS/regtest-md-lgvregion
|
||||
#QMMM/QS/regtest-2-swave
|
||||
#Fist/regtest-8
|
||||
#QS/regtest-cdft-2
|
||||
#QS/regtest-almo-eda
|
||||
#Fist/regtest-gauss
|
||||
#SE/regtest-3-3
|
||||
#QS/regtest-epr-2
|
||||
#QS/regtest-ot-1-vib mpiranks==1||mpiranks==2||mpiranks==4
|
||||
#QS/regtest-elpa-qr elpa mpiranks==1||mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==8
|
||||
#QS/regtest-all-electron
|
||||
#QS/regtest-hybrid-1 libint
|
||||
#FARMING/regtest-1
|
||||
#TMC/regtest_ana_post_proc parallel mpiranks>1
|
||||
#FE/regtest-1
|
||||
#Fist/regtest-9
|
||||
#QS/regtest-ot-refine-3
|
||||
#Fist/regtest-11
|
||||
#QS/regtest-as libint
|
||||
#QS/regtest-rtp-1
|
||||
#Fist/regtest-13
|
||||
#QS/regtest-nmr-3
|
||||
#NEB/regtest-2
|
||||
#QS/regtest-cdft-3-1
|
||||
#QS/regtest-mom-1
|
||||
#NEB/regtest-1
|
||||
#QS/regtest-kind
|
||||
#QS/regtest-pao-3
|
||||
#optimize_input/regtest-1
|
||||
#QS/regtest-spin-spin-1
|
||||
#QS/regtest-properties/resp
|
||||
#QS/regtest-nmr-2
|
||||
#SE/regtest-3-1
|
||||
#Fist/regtest-field
|
||||
#FE/regtest-3
|
||||
#QS/regtest-optbas
|
||||
#QS/regtest-elpa elpa mpiranks==1||mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==8||mpiranks==16
|
||||
#QS/regtest-linearscaling
|
||||
#SWARM/regtest-glbopt-1
|
||||
#TAMC/regtest
|
||||
#QS
|
||||
#NEB/regtest-3
|
||||
#QS/regtest-polar
|
||||
#QS/regtest-lsroks
|
||||
#QMMM/QS/regtest-lrigpw
|
||||
#FE/regtest-2
|
||||
#QS/regtest-fftw fftw3
|
||||
#Fist/regtest-quip quip
|
||||
#ATOM/regtest-libxc libxc
|
||||
#Fist/regtest-plumed2 plumed2
|
||||
#QS/regtest-sto
|
||||
#QS/regtest-ri-laplace-mp2-cubic libint mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24
|
||||
#QS/regtest-dm-ls-scf-4
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue