mirror of
https://github.com/cp2k/cp2k.git
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395 lines
17 KiB
Text
395 lines
17 KiB
Text
# 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-spgr-id spglib
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HP-DFT
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xTB/regtest-tblite-gfn1-periodic tblite
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xTB/regtest-tblite-ipea1 tblite
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xTB/regtest-tblite-gfn2 tblite
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xTB/regtest-tblite-gfn1 tblite
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QS/regtest-hf-3c libint
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Fist/regtest-ace ace
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QS/regtest-double-hybrid-stress-laplace libint libxc
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QS/regtest-rpa-sigma libint greenx
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TMC/regtest_ana_on_the_fly parallel mpiranks>2
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QS/regtest-cusolver cusolvermp
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QS/regtest-dlaf dlaf
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QS/regtest-dlaf-2 dlaf libint
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QS/regtest-pao-2
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QS/regtest-tddfpt-force-gapw libint libxc
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QS/regtest-tddfpt-4 libint libxc
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QS/regtest-tddfpt-force-3 libint
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QS/regtest-debug-5 libint
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QS/regtest-gpw-4
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ATOM/regtest-1
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xTB/regtest-gfn0 libdftd4
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xTB/regtest-gfn0-d libdftd4
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xTB/regtest-gfn0-m1 libdftd4
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xTB/regtest-gfn0-m2 libdftd4
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xTB/regtest-gfn0-m3 libdftd4
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xTB/regtest-gfn0-m4 libdftd4
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Fist/regtest-7-1
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QS/regtest-debug-7 libint
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QS/regtest-hfx libint
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QS/regtest-debug-6 libint
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QS/regtest-rtp-5
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QS/regtest-tddfpt-force libint
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QS/regtest-gpw-3
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DFTB/regtest-scc
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Fist/regtest-opt
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QS/regtest-ec libint libvori
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QS/regtest-as-1 libint
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QS/regtest-gpw-1 libint libvori
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QS/regtest-tddfpt-force-2 libint
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Fist/regtest-12
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QS/regtest-ot
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QS/regtest-ec-force libint
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QS/regtest-embed libint
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xTB/regtest-5
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xTB/regtest-gfn1-d
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QS/regtest-gpw-2-3
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QS/regtest-p-efield
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SIRIUS/regtest-1 sirius
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Fist/regtest-7-2
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QS/regtest-gapw_xc libint
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QS/regtest-xastdp libint libxc
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QS/regtest-rixs libint libxc
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QS/regtest-pao-1
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QS/regtest-dcdft-force libint libxc
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QS/regtest-admm-gapw libint
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QS/regtest-gpw-8
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SE/regtest-2-2
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QS/regtest-ed libint
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QS/regtest-kp-2 libint
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QS/regtest-rtp-3
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ATOM/regtest-pseudo
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QS/regtest-sym-4
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QS/regtest-gw-cubic libint
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QMMM/QS/regtest-1
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QS/regtest-dcdft-stress libint libxc
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QS/regtest-ec-stress libint libxc
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Fist/regtest-excl-R
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QS/regtest-sym-3
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Fist/regtest-excl-G
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SE/regtest
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QS/regtest-sym-2
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SE/regtest-2-1
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Fist/regtest-6
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QS/regtest-debug-4 libint
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QS/regtest-kg libxc
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QS/regtest-sym-5
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QS/regtest-cdft-diag
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QS/regtest-kp-hfx-ri-admm-2 libint
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QS/regtest-plus_u
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LIBTEST
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QS/regtest-stda-force libint
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QS/regtest-ls-rtp
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QS/regtest-ot-1
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Fist/regtest-4
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QS/regtest-sym-1
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QS/regtest-dm-ls-scf-3
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QMMM/SE/regtest
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QS/regtest-nmr-6
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QS/regtest-rpa-cubic-scaling-2 libint libxc
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Fist/regtest-1-4
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QS/regtest-gw-kpoints libint greenx
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xTB/regtest-1
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QS/regtest-mp2-grad-1 libint libvori
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QS/regtest-nmr-uks-1
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QS/regtest-libxc libxc libint
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QS/regtest-debug-1
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QS/regtest-tddfpt-stda libint
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QS/regtest-tddfpt-static libint
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QS/regtest-scalable-gw libint
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QS/regtest-hfx-periodic libint
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QS/regtest-gapw libvori
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QS/regtest-ot-2
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Fist/regtest-5
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QS/regtest-kp-hfx-ri-2 libint libxc
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QS/regtest-xc
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SE/regtest-3-2
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QS/regtest-almo-2
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QS/regtest-dft-vdw-corr-3 libxc
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QS/regtest-tddfpt-gapw libint
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QS/regtest-pod
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Fist/regtest-pol
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QS/regtest-gpw-5
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ATOM/regtest-2
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QS/regtest-hfx-ri libint
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QS/regtest-mp2-grad-2 libint
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Pimd/regtest-2
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QMMM/SE/regtest-force-mixing
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QS/regtest-stda-force-3 libint
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QS/regtest-hfx-wfn-fitting libint libxc
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QS/regtest-gapw-4 libint
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QS/regtest-ps-implicit-2-1
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QS/regtest-ri-rpa libint
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QS/regtest-dcdft-hfx libint libxc
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QS/regtest-dft-vdw-corr-2 libxc libint
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QS/regtest-pao-4
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QS/regtest-pao-5 libtorch
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Fist/regtest-3
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MC/regtest
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QS/regtest-gw libint
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QS/regtest-kp-1 libint
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QS/regtest-nmr-1
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QS/regtest-nmr-4
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QS/regtest-mp2-grad-solvers libint
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Fist/regtest-1-2
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QS/regtest-rpa-cubic-scaling libint
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QS/regtest-debug-2 libint libxc
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QS/regtest-rel
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QS/regtest-ps-implicit-1-3 fftw3
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Fist/regtest-2
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QS/regtest-hfx-ri-2 libint libxc
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QS/regtest-kp-hfx-ri-admm libint
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xTB/regtest-2
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QS/regtest-as-2 libint
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QS/regtest-mp2-block libint parallel mpiranks%2==0
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QS/regtest-ps-implicit-2-2
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QS/regtest-gw2x libint libxc
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QS/regtest-gapw-1
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QS/regtest-admm-1 libint
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QS/regtest-ri-laplace-mp2-cubic-2 libint libxc
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QS/regtest-almo-md
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QS/regtest-LnPP2
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QS/regtest-rtp-2
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Fist/regtest-nequip libtorch
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QS/regtest-lvlshift
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Pimd/regtest-1
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QS/regtest-admm-qps-2 libint
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QS/regtest-admm-4 libint
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SE/regtest-3-4
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Fist/regtest-1-3
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QS/regtest-md-extrap
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Fist/regtest-15
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xTB/regtest-3
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QS/regtest-debug-3 libint libxc
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QS/regtest-lrigpw-2
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QS/regtest-hybrid-4 libint libxc
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DFTB/regtest-scc-2
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QMMM/QS/regtest-3
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QS/regtest-grid
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QS/regtest-mp2-stress libint
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QS/regtest-lsroks libint
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QS/regtest-tddfpt-2 libint
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QS/regtest-hfx-block libint
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QS/regtest-stda-force-2 libint
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QS/regtest-ecp-2 libgrpp
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QS/regtest-tddfpt-3 libint
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QS/regtest-dm-ls-scf-1
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QS/regtest-ps-implicit-1-1 fftw3
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QMMM/QS/regtest-cdft parallel mpiranks%2==0
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DFTB/regtest-nonscc
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QS/regtest-tddfpt libint
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Fist/regtest-5-vib mpiranks==1||mpiranks%2==0
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QS/regtest-tddfpt-lri libint
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QS/regtest-pexsi pexsi
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QS/regtest-almo-trustr
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QS/regtest-tddfpt-admm libint
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xTB/regtest-stda-force
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QS/regtest-lrigpw
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QS/regtest-epr-1
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QMMM/DFTB/regtest
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QS/regtest-admm-3 libint
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QS/regtest-almo-1
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QS/regtest-kind
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QS/regtest-cdft-3 parallel mpiranks%2==0
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QS/regtest-admm-libxc libint libxc
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QS/regtest-ri-rpa-grad libint
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QS/regtest-gpw-2-2
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QS/regtest-slab
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QS/regtest-mp2-lr-grad libint
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SE/regtest-4
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QMMM/xTB/regtest
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QS/regtest-ot-refine-2
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QS/regtest-ri-mp2 libint
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QS/regtest-stress
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QS/regtest-mom-2 libint
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QS/regtest-admm-2 libint
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QS/regtest-as-dft libint libxc
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QS/regtest-mp2-admm-grad libint
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QS/regtest-admm-dm libint
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NNP/regtest-1
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Fist/regtest-14
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xTB/regtest-debug
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Fist/regtest-1-1
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QS/regtest-sos-mp2-grad libint
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QS/regtest-hirshfeld
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QS/regtest-hole-funct
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QS/regtest-ec-meta libxc
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QS/regtest-ps-implicit-1-2 fftw3
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QS/regtest-gpw-2-1
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QS/regtest-nonortho
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QS/regtest-sparsity libint
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Fist/regtest-10
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QMMM/QS/regtest-2-erf
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Fist/regtest-allegro libtorch
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Fist/regtest-gauss
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Fist/regtest-13
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QMMM/QS/regtest-2-swave
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QS/regtest-dm-ls-scf-4
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QS/regtest-hybrid-3 libint
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xTB/regtest-4
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QS/regtest-bs
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QS/regtest-gpw-6-2
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QS/regtest-dft-vdw-corr-4 libdftd4
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QS/regtest-ps-implicit-2-3
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QS/regtest-nmr-5
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QS/regtest-ecp libgrpp
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QS/regtest-as-3 libint mpiranks%2==0
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QS/regtest-gpw-7
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QS/regtest-bse libint
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QS/regtest-rtbse libint
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QS/regtest-smeagol-1
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QS/regtest-smeagol-2 libsmeagol
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QS/regtest-mp2-admm-stress libint
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QS/regtest-gpw-9 libxc
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QS/regtest-dcdr
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QS/regtest-mp2-lr-stress libint
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QS/regtest-cdft-5
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QS/regtest-polar
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LIBTEST/libbqb libbqb
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QS/regtest-hfx-stress libint
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QS/regtest-rma libint
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QS/regtest-rpa-lr libint
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TMC/regtest parallel mpiranks>1
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QS/regtest-cdft-4-3
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QS/regtest-gpw-6-4
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QS/regtest-tddfpt-soc libint
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QS/regtest-dft-vdw-corr-1
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QS/regtest-cdft-4-2
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QS/regtest-hybrid-2 libint
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QS/regtest-admm-qps libint
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QS/regtest-gapw-3
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QS/regtest-ot-1-vib mpiranks==1||mpiranks%2==0
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QMMM/QS/regtest-gapw libint
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QMMM/SE/regtest_2
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QS/regtest-cdft-2
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QS/regtest-almo-strong
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QS/regtest-dm-ls-scf-2
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QS/regtest-ot-refine
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QS/regtest-dft-filtermat
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QS/regtest-loc_powf
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SE/regtest-3-3
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QS/regtest-ri-mp2-opt libint
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QMMM/QS/regtest-image
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QS/regtest-cdft-1
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Fist/regtest-9
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QS/regtest-mp2-lr libint
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Fist/regtest-8
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QS/regtest-kp-hfx-ri libint libxc
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LIBTEST/libvori libvori
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QS/regtest-gapw-ext
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Fist/regtest-11
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QS/regtest-ot-refine-3
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QS/regtest-mp2-admm-grad-numer libint
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QS/regtest-rma-3D libint
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QS/regtest-gpw-6-3
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QS/regtest-chi-1
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Fist/regtest-water
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NEB/regtest-4
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QS/regtest-sccs-1
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FARMING/regtest-1
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QS/regtest-mp2-admm-stress-numer libint
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QS/regtest-md-lgvregion
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QMMM/QS/regtest-4
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QS/regtest-sccs-3
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QS/regtest-ri-laplace-mp2 libint
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QS/regtest-ri-rpa-exchange libint
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QS/regtest-cdft-4-1
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QS/regtest-epr-2
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QS/regtest-double-hybrid-grad-numer-meta libxc
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xTB/regtest-stda
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QS/regtest-double-hybrid-grad-numer
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QS/regtest-nlmo
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QS/regtest-admm-type libint
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QS/regtest-rs-dhft libint libxc
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QS/regtest-mp2-2 libint
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QS/regtest-mp2-4 libint
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QS/regtest-rtp-4
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QS/regtest-cdft-hirshfeld-2 parallel mpiranks>1
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QS/regtest-all-electron
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QS/regtest-hfx-2 libint
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QS/regtest-double-hybrid-grad-meta libxc
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QS/regtest-double-hybrid-grad-laplace libxc
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FE/regtest-1
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QS/regtest-corr_dipm
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QS/regtest-stda libint
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QS/regtest-sos-mp2-lr libint
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QS/regtest-mp2-3 libint
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QS/regtest-gapw-2
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QS/regtest-cdft-hirshfeld
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QS/regtest-stda-force-4 libint
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QS/regtest-rtp-1
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QS/regtest-double-hybrid-grad
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QS/regtest-meta
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QS/regtest-kp-3
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Fist/regtest-16
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QS/regtest-mom-1
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QS/regtest-mp2-1 libint
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NEB/regtest-2
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QS/regtest-double-hybrid-3 libint
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TMC/regtest_ana_post_proc parallel mpiranks>1
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QS/regtest-hybrid-1 libint
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QS/regtest-spin-spin-1
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QS/regtest-ri-rpa-rse libint
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QS/regtest-double-hybrid-1 libint
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QS/regtest-ri-laplace-mp2-cubic libint
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QS/regtest-optbas
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QMMM/QS/regtest-shell-pol
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QS/regtest-almo-eda
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QS/regtest-nmr-3
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QS/regtest-cdft-3-1
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QS/regtest-tddfpt-prop
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QS/regtest-pao-3
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QS/regtest-double-hybrid-stress-numer-laplace libxc
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QS/regtest-as libint
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QS/regtest-double-hybrid-2 libint
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QS/regtest-sccs-2
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FE/regtest-3
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QS/regtest-properties/resp
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QS/regtest-negf-fft fftw3
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NEB/regtest-1
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QS/regtest-double-hybrid-stress-numer-meta libxc
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QS/regtest-elpa-qr elpa mpiranks==1||mpiranks%2==0
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SE/regtest-3-1
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QS/regtest-double-hybrid-stress-numer
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QS/regtest-double-hybrid-stress-meta libxc
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QS/regtest-nmr-2
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QS/regtest-double-hybrid-stress
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DFTB/regtest-debug
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optimize_input/regtest-1
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DFTB/regtest-vdw
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QS/regtest-negf
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SWARM/regtest-glbopt-1
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QS/regtest-cdft-hirshfeld-3
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QS/regtest-linearscaling
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QS/regtest-spgr spglib
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Fist/regtest-field
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QS/regtest-iao
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QS/regtest-harris
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TAMC/regtest
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QS/regtest-fftw-wisdom fftw3
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FE/regtest-2
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QS
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QS/regtest-gw-ic-model libint
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NEB/regtest-3
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QS/regtest-sto
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QS/regtest-elpa-2 elpa
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ATOM/regtest-libxc libxc
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Fist/regtest-spgr spglib
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FARMING/regtest-2
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QMMM/QS/regtest-lrigpw
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QS/regtest-wfn-restart
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QS/regtest-fftw fftw3
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Fist/regtest-deepmd deepmd !lsan
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QS/regtest-elpa elpa mpiranks==1||mpiranks%2==0
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Fist/regtest-plumed2 plumed2
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Fist/regtest-quip quip
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QS/regtest-eht-guess libdftd4
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QS/regtest-trexio trexio
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QS/regtest-trexio-2 trexio libgrpp
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QS/regtest-rtbse-gxac libint greenx
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