Added a warning about L-BFGS without full batch mode.
Added a warning about atomic weights without force training.
Added a warning when structure weight is equal to zero, and an error when structure weight is less than zero. This warning and error are given only when generating data file. It is not checked on training.
Now, warning/errors are printed to log file instead of stdout.
Added a warning about L-BFGS without full batch mode.
Added a warning about atomic weights without force training.
Added a warning when structure weight is equal to zero, and an error when structure weight is less than zero. This warning and error are given only when generating data file. It is not checked on training.
Now, warning/errors are printed to log file instead of stdout.
Added
_version.pywhich contains version number.Added a header which contains version number.