v0.12.2

• Implemented UF3 force field.
• Fix a bug consistency in data type between pandas and numpy.
• Minor bug fixes.

Full Changelog: rev240722...rev241006

v0.12.1

• fix a fatal bug of a lost file in the previous version.

v0.12.0

• change the definition of each digit in the atom tag.
• implement grouping functionality.

v0.11.2

• modify the name of ASE calculator as PMD_ASE_Calculator
• fix a fatal performance issue in PMD_ASE_Calculator

v0.11.1

• fix: backward compatibility to old-style pmdini file

v0.11.0

• change the pmd-format style (particulary h-matrix part)
• implement combined pmd/dump output from pmd

v0.10.23

Changes:

• vector component constraint
• center of mass analysis in msd.py and vacf.py
• modify pmd-format to include some system info at header
• remove {erg,frc,strs}.pmd from output

Bug fixes:

• fix not to read strs.pmd in elasticity.py
• fix mk_lspr_sngl which could affect some python programs.

v0.10.22

• Fixed a bug in mk_lspr_sngl that is called from python scripts. This could affect some important scripts for optimizing force-field parameters such as rdf.py and adf.py. Please be careful when updating to this version.
• Removed output files, erg.pmd, frc.pmd and strs.pmd at the end of pmd run. Instead, those information are stored in pmdfin file.

v0.10.21

• change: the style of stress_target entry
• implement: read gzipped file in nappy.
• fix: fail in examples/pmd_parallel
• fix: scaled velocity change in repeating the system in nappy
• fix: bug in velocity conversion real <==> scaled
• fix: wrong order of velocity component in dump format output.

v0.10.20

• fix some bugs
• implement OpenMP in force_Tersoff
• implement OpenACC only in force_LJ