Welcome to IOData’s documentation!¶
IOData is a free and open-source Python library for parsing, storing, and converting various file formats commonly used by quantum chemistry, molecular dynamics, and plane-wave density-functional-theory software programs. It also supports a flexible framework for generating input files for various software packages.
Please use the following citation in any publication using IOData library:
“IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files.”, T. Verstraelen, W. Adams, L. Pujal, A. Tehrani, B. D. Kelly, L. Macaya, F. Meng, M. Richer, R. Hernandez‐Esparza, X. D. Yang, M. Chan, T. D. Kim, M. Cools‐Ceuppens, V. Chuiko, E. Vohringer‐Martinez,P. W. Ayers, F. Heidar‐Zadeh, J Comput Chem. 2021; 42: 458–464.
Copy-pasteable citation records in various formats are provided in How to Cite IOData.
For the list of file formats that can be loaded or dumped by IOData, see Supported File Formats. The two tables below summarize the file formats and features supported by IOData.
Code |
Definition |
---|---|
L |
loading is supported |
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dumping is supported |
(d) |
attribute may be derived from other attributes |
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attribute is always read |
r |
attribute is read if present |
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attribute is always written |
w |
attribute is is written if present |
Attribute |
fchk: LD |
json_qcschema: LD |
qchemlog: L |
extxyz: L |
wfx: LD |
mwfn: L |
gamess: L |
wfn: LD |
pdb: LD |
molden: LD |
cp2klog: L |
orcalog: L |
molekel: LD |
mol2: LD |
locpot: L |
gromacs: L |
fcidump: LD |
cube: LD |
chgcar: L |
charmm: L |
sdf: LD |
poscar: LD |
xyz: LD |
gaussianlog: L |
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User Documentation¶
- Installation
- How to Cite IOData
- Getting Started
- Supported File Formats
- CHARMM crd file format. (
charmm
) - VASP 5 CHGCAR file format. (
chgcar
) - CP2K ATOM output file format. (
cp2klog
) - Gaussian Cube file format. (
cube
) - Extended XYZ file format. (
extxyz
) - Gaussian FCHK file format. (
fchk
) - Molpro 2012 FCIDUMP file format. (
fcidump
) - GAMESS punch file format. (
gamess
) - Gaussian input format. (
gaussianinput
) - Gaussian Log file format. (
gaussianlog
) - GROMACS gro file format. (
gromacs
) - QCSchema JSON file format. (
json_qcschema
) - VASP 5 LOCPOT file format. (
locpot
) - MOL2 file format. (
mol2
) - Molden file format. (
molden
) - Molekel file format. (
molekel
) - Multiwfn MWFN file format. (
mwfn
) - Orca output file format. (
orcalog
) - PDB file format. (
pdb
) - VASP 5 POSCAR file format. (
poscar
) - Q-Chem Log file format. (
qchemlog
) - SDF file format. (
sdf
) - Gaussian/GAMESS-US WFN file format. (
wfn
) - AIM/AIMAll WFX file format. (
wfx
) - XYZ file format. (
xyz
)
- CHARMM crd file format. (
- Supported Input Formats
- Basis set conventions
- Changelog
- Acknowledgments