- Aug 04, 2017
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Axel Kohlmeyer authored
- build into local directory to replace existing installation is now default - add wrapper function that calls curl in case python package has not ssl support - have to specify -n flag to avoid wiping out the existing installation - can specify -p to point to an existing kim-api installation (implies -n)
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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- Jul 28, 2017
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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- Jul 27, 2017
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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- Jul 26, 2017
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Steve Plimpton authored
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sjplimp authored
last minute changes for stable release
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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- Jul 24, 2017
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Steve Plimpton authored
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sjplimp authored
LICENSE: update address of Free Software Foundation
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sjplimp authored
Add a (contrived) molecular example for USER-QUIP
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sjplimp authored
Collected bug fixes and small updates
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- Jul 23, 2017
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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- Jul 22, 2017
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Axel Kohlmeyer authored
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Max Veit authored
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Axel Kohlmeyer authored
- expand comments to provide more details on the choice of exclusion settings - comment out dump file generation
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Max Veit authored
This example showcases the use of different 'special_bonds' settings for different pair styles, so quip gets all the bonded neighbours but lj can exclude them if it needs to. The results have been checked against a pure quip implementation of the potential; the expected lammps output is included. DISCLAIMER: This example mixes parameters for methane and silane and is NOT intended to be a realistic representation of either system.
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Christoph Junghans authored
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- Jul 21, 2017
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Axel Kohlmeyer authored
we may make this a run time setting by connecting this code to a command.
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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