tschijnmo / FFOMP / 32

Builds Branch Commit Type Ran Committer Via Coverage
32 master Add zero-weight support for properties Now zero integral values of weight can be used to disable the comparison of properties in the fitting. push tschijnmo travis-ci pending completion
31 master Fix bug for disabling energy matching The option for diasbling energy matching is not added for the subclasses of the two-body interaction base class, causing the feature unable to be actually used. Now it is fixed. push tschijnmo travis-ci pending completion
30 master Add option to disable energy fitting In the base class of two-body interactions, an option is added to disable energy-matching in fitting completely. This would make pure force-based parameter fitting possible. push tschijnmo travis-ci pending completion
29 master Fix bug for explicitly given symbols In the Gaussian output parser, when the atomic symbols are explicitly given in an iterable, None will be returned. Now it is fixed. push tschijnmo travis-ci pending completion
28 master Fix crash when disable force-match The force-matching now can be safely disabled when it is desired. push tschijnmo travis-ci pending completion
27 master Fix the serious force direction bug The direction of the forces was completely fucked up in the previous commits. Now it has been fixed. The previous forces was exactly the opposite of the correct force. push tschijnmo travis-ci pending completion
26 master Add additional property to Gaussian interface Another argument for additional property has been added to the Gaussian interface. And a bug has been fixed in the molecules generator. push tschijnmo travis-ci pending completion
25 master Finish the implementation of the Gaussian module Out of the frustration of using the cclib library, a new hand written utility module interfacing with Gaussian code is added and implemented, to deprecate the cclib interface. push tschijnmo travis-ci pending completion
23 master Fix the test for the Morse interaction The interaction initializer has been fixed the wrong specification interpretation bug. But the test driver was still using the wrong convention, leading the failed building. Now it is fixed. push tschijnmo travis-ci pending completion
21 master Rewrite the general optimizer solver The general optional solver call-back convertion function has been completely rewritten. Now the large sympy expression of the mean-difference-squared error is not computed any more. The new call-back generati... push tschijnmo travis-ci pending completion
20 master Add option to match force for two-body potentials Now a simple option can be used to disable the matching of forces for the subclasses of two-body force-fields. push tschijnmo travis-ci pending completion
18 master Update the ccutils The Gaussian output file has been compressed to save the size of the repository. And an additional parameter for optional data has been added to the PES YAML conversion function. push tschijnmo travis-ci pending completion
17 master Add basic support of cubic spline The basic support for cubic spline has been added. And some typo fix in the other modules. push tschijnmo travis-ci pending completion
16 master Fix the requirement in the setup.py script push tschijnmo travis-ci pending completion
13 master Finish the initial testing of the ccutils package The package has been tested preliminarily on a sample Gaussian output file. push tschijnmo travis-ci pending completion