Moltemplate

fixed a bug that occurs when {atom:NAME} syntax is used inside pair_coeff commands. (The explicit use of {} brackets was sometimes failing.)

Thanks to Otello Roscioni (MaterialX, LTD, https://materialx.co.uk) for reporting the bug!

The new version of "loplsaa.lt" includes much more clear atom type descriptions (for the atoms described in the 2015 LOPLS paper, at least).

I also removed some (hopefully) unnecessary and confusing atom types (such as 81LL, 118L, 718LL).

The moltemplate.sh program has not been modified, but I updated the version info anyway. (I had to change the version number of the project in order to be able to upload a new version to pypi.)

Please let me know if I have made any mistakes in the process.
-Andrew

The changes in this commit can significantly increase the speed of moltemplate.sh when the user's LT files contain wildcard characters ('*' characters) in any of the LAMMPS coeffs or coeff commands. In particular, simulations using the DREIDING force field ("dreiding.lt", which uses wildcard characters frequently) should be faster to prepare. Some coarse-grained force fields also make frequent use of wildcard characters.

Fixed a serious bug (the number of bond types in the generated data files are incorrect). LAMMPS would crash when run using data files generated by moltemplate. This bug was caused by a typo introduced in version v2.20.0 on 2022-1-11.

Fixed a bug introduced in the previous version (v2.20.0) causing moltemplate to misinterpret blank lines containing nothing but white space (spaces or tabs). Thanks to github user conandolley103 (Tue Le) for reporting this bug!

1) Improved compatibility with ltemplify.py. This required adding better support in moltemplate.sh for atom types and names containing whitespace (which ltemplify.py frequently generates).
2) Improved performance and behavior of dump2data.py and raw2data.py.

This update might break some people's LT files.