| Fix error with fortran neb_force routine |
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over 13 years ago
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| lbfgs_py and mylbfgs now return the Results object |
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over 13 years ago
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| add documentation to _DistanceGraph |
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over 13 years ago
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| ensure minima attached to TransitionStates are ordered |
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over 13 years ago
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| added transaction to connect_min addMinimum |
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over 13 years ago
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| removed uniqueness constrained for transition states (still using energy as a criterion) |
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over 13 years ago
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| connect_min uses new bulk insert |
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over 13 years ago
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| database creates indices for ts and dist lookup, optimized dist functions |
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over 13 years ago
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| distance routine uses premade sql statement |
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over 13 years ago
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| lj gui has now exact cluster match check + button to try inversion |
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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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| exact match: added inversion symmetry check |
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over 13 years ago
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| fixed a few bugs in exact match |
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over 13 years ago
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| made exact match for clusters more robust + faster |
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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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| more export options for oxdna dump |
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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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| Improve scaling of connect algorithm for large databases |
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over 13 years ago
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| Avoid repetition in areConnected(min1, min2) calls |
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over 13 years ago
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| Add option to DistanceGraph to include relevant minima |
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over 13 years ago
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| first version of exact match check for clusters |
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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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| replaced empty list with None for permutations |
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over 13 years ago
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| Merge branch 'master' of https://github.com/js850/PyGMIN |
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over 13 years ago
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| added test file for screw steps |
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over 13 years ago
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| Database.distances() now returns a generator rather than a list |
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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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| Merge branch 'master' of github.com:js850/PyGMIN |
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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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| skip orm in getDist, fixed bug in setDist |
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over 13 years ago
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