| add mergeMinima functionality to Database |
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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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| connect now keeps a local copy of distances |
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over 13 years ago
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| added options to NEB to enable/disable double nudgine and if spring energy should be added |
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over 13 years ago
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| Add script dbquery.py |
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over 13 years ago
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| change NEB iterations in connect |
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over 13 years ago
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| add new parameters and change some defaults in connect algorithm |
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over 13 years ago
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| counting function calls in gminpotential |
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over 13 years ago
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| some bugfixes in setup.py for installation |
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over 13 years ago
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| copied Result object from scipy |
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over 13 years ago
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| add vec_random_ndim |
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over 13 years ago
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| Add example for find transition state |
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over 13 years ago
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| update documentation |
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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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| update documentation for transition state stuff |
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over 13 years ago
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| change return value of LBFGS to be a Results() object |
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over 13 years ago
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| fix bug in connect algorithm |
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over 13 years ago
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| update setup.py for the new directories |
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over 13 years ago
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| Change organizational structure of transition state stuff |
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over 13 years ago
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| document connect_min.py |
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over 13 years ago
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| Changes to transition state |
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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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| if the eigenvalue changes sign, go back and take a smaller |
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over 13 years ago
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| added kabsch algorithm for rms fit |
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over 13 years ago
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| added some angle axis tools (dot yet for official use) |
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over 13 years ago
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| Abort if initial lowest eigenvec is positive |
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over 13 years ago
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| gui uses database now + other reorganization |
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over 13 years ago
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| Merge branch 'master' of ssh://[email protected]/js850/PyGMIN |
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over 13 years ago
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| InterpolatedPath did 1 image too much |
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over 13 years ago
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| More cleaning up of FindTransitionState |
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over 13 years ago
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