Supported File Formats

AIMALL

File Type	Description	Role
.aim	Contains information about the calculation e.g. settings and timings.	Output
.int	Result file from calculating a set of atomic properties.	Output
.wfn	AIM traditional wavefunction file.	Input
.wfx	AIM extended wavefunction file.	Input

AMBER

File Type	Description	Role
.in	Defines the simulation parameters for AMBER molecular dynamics.	Input

CP2K

File Type	Description	Role
.inp	Defines the simulation parameters for CP2K molecular dynamics.	Input

DL_Poly (DP) / DL_FFLUX (DF)

File Type	Description	Role
CONFIG	Contains the geometry information of the system.	Input (DP, DF)
CONTROL	Defines the control parameters used to run a simulation.	Input (DP, DF)
FIELD	The dump file of atomic coordinates, velocities and forces.	Output (DP, DF)
HISTORY	Contains information about the calculation e.g. settings and timings.	Output (DP, DF)
IQA_ENERGIES	Contains information about the calculation e.g. settings and timings.	Output (DF)
IQA_FORCES	Contains the IQA forces from FFLUX.	Output (DF)

Gaussian

File Type	Description	Role
.gau, .gaussianoutput	Contains coordinates (in Angstroms), forces and molecular multipole moments.	Output
.gjf	Defines input parameters, method, basis set etc. for Gaussian calculations.	Input
.wfn	AIM traditional wavefunction file.	Input
.wfx	AIM extended wavefunction file.	Input

ORCA

File Type	Description	Role
.engrad	Contains the energy and gradient calculated by ORCA.	Output
.orcainput	Contains input parameters, method, basis set, molecular structure etc.	Input
.orcaoutput	Contains information such as coordinates and molecular dipoles/quadrupoles.	Input

Other

File Type	Description
.model	A model file from a machine learning program, such as FEREBUS.
.sh	Job submission scripts for various programs such as Gaussian and AIMALL.
.xyz	A file containing molecular dynamics trajectories.

Workflow