| clean up and comment connect |
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over 13 years ago
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| Merge branch 'master' of github.com:js850/PyGMIN |
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over 13 years ago
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| add parameter NEB_max_images to connect algorithm |
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over 13 years ago
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| target is now standard option in application |
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over 13 years ago
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| using mylbfgs for crystals now, minor bugfixes |
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over 13 years ago
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| Change neighbor list structure |
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over 13 years ago
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| Merge branch 'master' of github.com:js850/PyGMIN |
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over 13 years ago
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| changes to database |
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over 13 years ago
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| Merge branch 'master' of https://[email protected]/js850/PyGMIN.git |
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over 13 years ago
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| improved application class / more specific options for crystals |
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over 13 years ago
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| added dmacrys specific potential wrapper, energy units are kj/mol now! |
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over 13 years ago
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| Merge branch 'master' of github.com:js850/PyGMIN |
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over 13 years ago
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| Change database access in connect |
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over 13 years ago
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| change default quencher when falling off a transition state |
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over 13 years ago
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| throwing exception if takeStep is not implemented in class inherited from TakestepInterface |
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over 13 years ago
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| use NEB tangent as the initial guess for the lowest eigenvector |
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over 13 years ago
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| dump_database can print distances |
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over 13 years ago
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| connect_min.py: fix some bugs in the new class based Gdist |
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over 13 years ago
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| in connect_min.py replace Gdist with a class object |
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over 13 years ago
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| Reorganize connect algorithm a bit |
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over 13 years ago
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| Add an example for minPermDistStochastic |
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over 13 years ago
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| fix bug in mergeMinima for connect algorithm |
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over 13 years ago
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| add MultiComponentSystemFreeze |
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over 13 years ago
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| add option in NEB to make a copy of the potential for each image |
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over 13 years ago
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| Add tools for frozen_atoms |
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over 13 years ago
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| Add option to merge minima in connect of no ts candidate is found |
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over 13 years ago
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| Add a fortran utility for NEBforce calculation |
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over 13 years ago
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| add a fortran version of orthogopt |
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over 13 years ago
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| in connect distmatrix uses minima objects as keys |
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over 13 years ago
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| small update to NEB and connect |
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over 13 years ago
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