Releases | Open Source Science

findtde - findTDE v1.2.4

Read atomic species from LAMMPS data file to compare with atomic masses during velocity calculation.

- Python
Published by hauck-as 10 months ago

findtde - findTDE v1.2.2

Fix bug with string concatenation before Path join operations for writing velocity vectors.

- Python
Published by hauck-as 10 months ago

findtde - findTDE v1.2.1

Relax numpy requirement to account for earlier Python versions.

- Python
Published by hauck-as 10 months ago

Added functionalities in vaspvelwrite.py and find_tde to enable use of LAMMPS alone. Previous -p lammps option used POSCAR/POTCAR files from VASP which are then converted to LAMMPS inputs. This option was changed to -p lammpsish. The new -p lammps option reads in and edits the LAMMPS data files directly to remove any VASP dependencies from this option. Some refactoring and documentation changes were also done to match this.

- Python
Published by hauck-as 10 months ago

findtde - findTDE v1.1.12

Use pymatgen for reading POSCAR/POTCAR files for adding velocity to structure (read atomic symbols, number of ions, check POSCAR/POTCAR match, read/write velocity vector). Use pymatgen to read atomic masses from LAMMPS input file for LAMMPS version.