Project Filelist for nMOLDYN
File Release Notes and Changelog
Release Name: 3.0.6
Release Notes
You may experience some trouble during the last step of the installation corresponding to nMOLDYN due to the presence of setup.cfg file in the distribution.
If this happen you have to perform that last step manually by:
- extracting the nMOLDYN source
- removing setup.cfg file
- running python setup.py build
- running python setup.py install
Change Log
3.0.6:
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Bug fixes:
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- the 'name' attribute of the object was not considered when assigning the nMOLDYN name to an object.
- bug fix in readXTDFile method of Discover/Forcite converter.
- GlobalMotionFilteredTrajectory: the principal axis transformation setup for the first frame was actually not performed.
News:
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- nMOLDYN/Chemistry/Chemistry.py: added a look-up table from atomic mass (with one decimal) to atomic symbol
- nMOLDYN/Core/IO.py: improvements in DL_POLY converter when guessing atom symbol from FIELD topology file.