- 13 Feb, 2019 1 commit
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Andreas Singraber authored
- Removed toy_plot_helpers.py
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- 12 Feb, 2019 1 commit
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Andreas Singraber authored
- Checked all .py files - Command used: flake8 --ignore=N806,N802,N803,E731
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- 23 Jun, 2018 2 commits
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Andreas Singraber authored
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Andreas Singraber authored
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- 21 Jun, 2018 1 commit
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Andreas Singraber authored
- nosetests for s-shooting simulator and analysis missing.
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- 26 Sep, 2017 1 commit
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Andreas Singraber authored
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- 24 Aug, 2017 1 commit
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Andreas Singraber authored
- Moved toy PES and integrator here from OPS fork. - Set up basic structure for testing. - Tests for toy PES done.
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- 23 Aug, 2017 1 commit
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Andreas Singraber authored
- Brownian walker seems to produce (almost) identical results as in the paper. - Had to implement the OverdampedLangevinIntegrator. - Bias function is also supported now.
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- 22 Aug, 2017 1 commit
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Andreas Singraber authored
- Per-snapshot and global time correlation function available. - Had to add NonCanonicalSequentialEnsemble/Mover to loop over snapshots. - Last step: how to add a user-defined bias function of a CV?
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- 21 Aug, 2017 1 commit
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Andreas Singraber authored
- Should change structure to use per-snapshot quantities similar to reactive flux and committor analysis. - Simplified simulator (just use SequentialEnsemble).
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- 18 Aug, 2017 1 commit
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Andreas Singraber authored
- Improved Jupyter notebook.
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- 17 Aug, 2017 1 commit
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Andreas Singraber authored
- C program from C. Dellago to compare speed. - Investigated performance problems: how does the number of frames influence speed (for a given trajectory length). - Results in "check-scaling". - D. Swenson knows about the problem (see https://github.com/openpathsampling/openpathsampling/pull/686 ).
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- 11 Aug, 2017 1 commit
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Andreas Singraber authored
- 1D example as in S-Shooting paper (double well potential). - Last commit before ESDW-2.
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- 22 Apr, 2017 1 commit
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Andreas Singraber authored
- Maybe the ensembles should be changed to allow also reverse paths B->A (more efficient sampling). - Forgot to (force) add the IPython notebook in last commit, here it is.
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- 21 Apr, 2017 2 commits
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Andreas Singraber authored
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Andreas Singraber authored
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