├── README.md └── scripts ├── aplicacoes ├── CP2K │ ├── sub_cp2k_compilado.srm │ ├── sub_cp2k_container_dockerhub.srm │ └── sub_cp2k_container_nvidia.srm ├── GROMACS │ ├── sub_gromacs_compilado.srm │ ├── sub_gromacs_container_dockerhub.srm │ └── sub_gromacs_container_nvidia.srm ├── LAMMPS │ ├── sub_lammps_compilado.srm │ ├── sub_lammps_container_dockherhub.srm │ └── sub_lammps_container_nvidia.srm ├── NAMD │ └── sub_namd_container_nvidia.srm ├── ORCA │ ├── HF.inp │ ├── QM_XTB.inp │ ├── sub_orca_5.0.4.srm │ └── sub_orca_6.0.1.srm ├── QUANTUM_ESPRESSO │ ├── sub_qe_compilado.srm │ └── sub_qe_container_nvidia.srm ├── README.md ├── SIESTA │ └── sub_siesta_compilado.srm └── python_and_mpi4py │ ├── README.md │ ├── sub_python_mpi4py.srm │ ├── sub_python_multi.srm │ └── sub_python_single.srm ├── gdl ├── README.md ├── sub_tf_conda_gdl.srm ├── sub_tf_container_gdl.srm └── teste-tf.py ├── gpu ├── exemplo-1_gpu.srm └── exemplo-2_gpu.srm ├── interativos ├── exemplo-1.txt └── exemplo-2.txt ├── 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