64 lines
2.0 KiB
CSV
64 lines
2.0 KiB
CSV
Name,Keyword
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AMS,ams_pipeline
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QuantumESPRESSO,pw.x; pp.x; cp.x; neb.x; load qe
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GOLD,GOLDHPC_DIR; GOLDIMAGE; GOLD_PATH; GOLD_PATH; CCDC_LICENSING_CONFIGURATION; GOLD_LOG_LEVEL
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MATLAB,matlab; -nodisplay; -nosplash
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VASP,vasp_std; $VASP; vasp.out; vasp.err; .vasp; vasp_gam; vasp_ncl; load vasp6
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CP2K,cp2k.psmp; load cp2k; cp2k.popt
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Chroma,chroma
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ORCA,${ORCABASE}; load orca; .gbw
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BigDFT,bigdft
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LAMMPS,lmp -in; lmp_oneapi; --error=lammps; load lammps; lammps_
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AlphaFold3,alphafold3; af3; run_alphafold.py; af_input
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STAR-CCM+,CCMARGS; add star-ccm+; starccm+
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Nek5000,nek5000; Nek5000
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TurTLE,TurTLE; python refine.py; NSVE
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AMBER,load amber; pmemd.; add amber; complex=AB; MMPBSA.py.MPI; sander; tleap
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ALF,ALF.out; max_sac; ALF_MPI
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Caracal,calc_rate.x; caracal
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Capriccio,Capriccio
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Arepo,Arepo
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WRF,WRFIO_; WRF_; wrf.input; activate wrf; wrf.exe; log.wrf
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Whisper,whisper
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deal.II,dealii
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AIMS,aims.
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FLAME,FLAME; /src/flame; /app/flame
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PyRAI2MD-hiam,pyrai2md
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OpenQP,openqp
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OpenFOAM,Foam; -parallel; -fileHandler; load openfoam
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w2dynamics,DMFT.py; cthyb
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HPL,HPL; xhpl
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HPCG,HPCG; xhpcg
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fMRIPrep,fmriprep
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TURBOMOLE,charmm; load turbomole; ridft
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CPMD,cpmd.x; cpmd-; .cpmd
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NAMD,load namd; namd2; namd3
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Ansys CFX,cfx5solve
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Ansys Fluent,fluent
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Ansys Mechanical,ansys2
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Gaussian,GAUSSIAN.; g16; g09
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NWChem,nwchem; nwchem_input; nwchem.nw
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GAMESS,gamess; rungms
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YAMBO,yambo
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GROMACS,gmx; mdrun; grompp; pdb2gmx; gmx_mpi; trjconv; g_energy
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StreaMD,run_gbsa; _streamd
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Code_Saturne,/bin/code_saturne
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Walberla,walberla
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HyTeG,hyteg; /apps/adaptiveRefinement; apps/nlDiffusion
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MDBench,MDBench
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ParConnect,parconnect
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BTDFT,BTDFT.bin; BTDFT.mpifs
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ARM DDT,/apps/ddt; forge-mpirun; --ddt
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FeatFloWer,FeatFlower; Feat_FloWer
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CRYSTAL,CRYSTAL; crystaljob; crystal23; runcrys_batch; CRYSTAL_SCRDIR; CRYSTAL_BIN
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IGM, activate igm; rgi_id; RGI2000
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PETSc, PETSC_DIR; PETSC_ARCH; petscspace
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Teko, tekoprec; Teko
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PARDISO, PARDISO; _pardiso
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EvoStencils, evostencils
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LigandScout,idbgen; iscreen
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CA3D, CA3D
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FD3D, FD3D
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SCALEXA, scalexa
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STREAM, stream; triad
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