hainm/tcz_demo

TACCHEMZOO: TACC's Jupyter Notebook Environment for Computational Chemistry

Maintainer

Albert Lu (alu@tacc.utexas.edu)

Table of contents

• Software
• Tutorials
• Examples
• FAQ
• Acknowledgment
• Cite

Software

Platform and pre-installed packages:

• Jupyter Notebook (5.5.0)
• Kernels: python3, Octave
• Chemistry packages: ASE, GPAW, HOOMD-Blue, Gromacs, LAMMPS, RDKit, AMBER^*, Gaussian^*, Gulp^*, NWChem^*, OpenKIM^*, Quantum ESPRESSO^*, Siesta^*, and VASP^* ( *no build-in python interface).
• Pre-installed python packages: matplotlib, numpy, pandas, pytables, scipy, sympy, Theano.

For the full list of the software and details, please see this page

Tutorials

• Platform access via TACC Visualization Portal
• Parallel Computing in Jupyter Notebook (1) ipyparallel

More Tutorials

Examples

• LAMMPS: Accelerate/in.phosphate
• LAMMPS: Neb/in.neb.hop1
• LAMMPS: Peptide/in.peptide

More Examples

FAQ

FAQ

Acknowledgment

Cite

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