[[PageOutline]]
= Software With Built-in Checkpointing (Under construction) =
(content subject to change prior to the workshop)

||='''Software'''=||='''Domain'''=||='''Checkpoint Support'''=||='''On Cypress'''=||='''On LONI'''=||
||||||||||  '''Molecular dynamics (MD) & materials science'''  ||
||'''GROMACS'''||MD||Automatic .cpt files, periodic save/restart||  Y  ||  Y  ||
||'''LAMMPS'''||MD||write_restart / read_restart||  Y  ||  Y  ||
||'''NAMD'''||MD||Native restart via binary checkpoints||  Y  ||  Y  ||
||'''CP2K'''||Quantum chemistry / MD||Wavefunction + state checkpoints||  N  ||  Y  ||
||||||||||  '''Machine learning / Deep Learning (DL) / AI on HPC'''  ||
||'''!PyTorch'''||DL||torch.save() model & optimizer||  N  ||  Y  ||
||'''!TensorFlow'''||DL||Keras / tf.train checkpoints||  N  ||  Y  ||
||'''Chainer'''||DL||Native serialization||  N  ||  Y  ||
||||||  '''Quantum chemistry & electronic structure'''  ||
||'''VASP'''||Density Functional Theory (DFT)||WAVECAR, CHGCAR restart||  Y^*^  ||  Y  ||
||'''Quantum ESPRESSO'''||DFT||restart_mode='restart'||  Y  ||  Y  ||
||'''Gaussian'''||QC||Binary restart files||  Y  ||  Y  ||

^^* '''pyvasp''' in conda virtual environment with module '''anaconada3/2023.07'''