├── .DS_Store ├── .gitignore ├── CITATION.cff ├── LICENSE ├── README.md ├── examples ├── gcga │ ├── INCAR-1 │ ├── INCAR-2 │ ├── INCAR-3 │ ├── KPOINTS │ ├── SGE │ │ ├── ga-sge.py │ │ ├── input.py │ │ └── sge-vasp.sh │ ├── SLURM │ │ ├── ga-slurm.py │ │ ├── input.py │ │ └── slurm-vasp.sh │ └── ga-worker.py ├── gcga_poly │ ├── gcga_poly │ │ ├── INCAR-1 │ │ ├── INCAR-2 │ │ ├── INCAR-3 │ │ ├── KPOINTS │ │ ├── ga-pbs.py │ │ ├── ga-sge.py │ │ ├── ga-worker.py │ │ ├── input.py │ │ ├── pbs-vasp.sh │ │ ├── progressGCGA.py │ │ └── sge-vasp.sh │ └── init │ │ ├── addAds.py │ │ ├── collectVASP.py │ │ ├── db2vasp.py │ │ ├── init-worker.py │ │ ├── input.py │ │ └── sge-vasp-init.sh ├── init │ ├── boxSample.py │ ├── collectVASP.py │ ├── db2vasp.py │ ├── directSample.py │ ├── init-worker.py │ ├── input.py │ ├── sge-vasp-init.sh │ └── slurm-vasp-init.sh └── oneshot │ ├── gen_adsorbate │ └── solvSamp.py │ ├── gen_cluster │ └── boxSample.py │ ├── gen_solvation │ ├── .DS_Store │ ├── db2vasp.py │ ├── log │ ├── optimize_db.py │ └── solvSamp.py │ └── optimize_db.py ├── gocia ├── __init__.py ├── bh │ ├── __init__.py │ └── basinHopping.py ├── calc │ ├── __init__.py │ ├── hooke.py │ └── lj.py ├── data │ ├── __init__.py │ ├── colors.py │ ├── isotopes.py │ ├── molecules.py │ └── vdw.py ├── ensemble │ ├── __init__.py │ ├── comparator.py │ └── gce.py ├── frag │ └── __init__.py ├── ga │ ├── __init__.py │ ├── crossover.py │ ├── popCanon.py │ ├── popGrandCanon.py │ └── popGrandCanonPoly.py ├── geom │ ├── __init__.py │ ├── build.py │ ├── fingerprint.py │ └── frag.py ├── hpc │ ├── __init__.py │ ├── pbs.py │ ├── sge.py │ └── slurm.py ├── interface.py └── utils │ ├── __init__.py │ ├── ase.py │ ├── dbio.py │ ├── deepmd.py │ ├── lammps.py │ ├── linalg.py │ ├── plotter.py │ ├── report.py │ ├── vasp.py │ └── visualize.py ├── gocia_logo.png └── tests └── frag ├── addAds.py └── practiceDB.py /.DS_Store: -------------------------------------------------------------------------------- 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