| moved ongoing dev examples to playground |
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about 13 years ago
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| some little changes in oxdna |
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about 13 years ago
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| started with neb explorer |
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about 13 years ago
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| adjusted neb printing & verbosity |
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about 13 years ago
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| system class gets NEB default parameters from NEBDriver |
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about 13 years ago
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| updated documentation on minpermdist |
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about 13 years ago
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| added a prototype for metropolis test and changed some stuff in spherical container test |
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about 13 years ago
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| add label to gui basinhopping minima list |
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about 13 years ago
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| Merge branch 'master' of github.com:js850/PyGMIN |
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about 13 years ago
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| add list of refined transition states to the connect explorer |
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about 13 years ago
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| added a file for custom exceptions and unit tests for spherical_container |
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about 13 years ago
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| update README |
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about 13 years ago
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| improve pushoff path viewer in connect explorer |
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about 13 years ago
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| rename local_connect_dlg to connect_explorer_dlg |
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about 13 years ago
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| updates for connect explorer |
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about 13 years ago
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| removed debug print message from params dlg |
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about 13 years ago
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| improved params dlg |
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about 13 years ago
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| fogot to commit run from gui |
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about 13 years ago
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| removed neb verbose overwrite in connect explorer |
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about 13 years ago
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| optimized tip4p parameters for adaptive neb |
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about 13 years ago
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| Merge branch 'master' of https://[email protected]/js850/PyGMIN.git |
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about 13 years ago
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| local_connect doesn't overwrite neb verbosity |
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about 13 years ago
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| adaptive number of images and adaptive number of iterations for neb |
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about 13 years ago
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| changed import |
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about 13 years ago
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| updated import statement |
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about 13 years ago
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| Merge branch 'master' of github.com:js850/PyGMIN |
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about 13 years ago
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| added neb reinterpolation |
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about 13 years ago
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| neb returns result object and changes default tol for quench |
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about 13 years ago
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| (major) Several changes: - Removed AmberBaseSystem. Now there is just AmberSystem which first tries to use AMBGMin potential, and it it fails defaults to OpenMM |
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about 13 years ago
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| Merge branch 'master' of https://github.com/js850/PyGMIN |
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about 13 years ago
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