applied pressure support in LAMMPS propagation #3
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Add applied pressure to LAMMPS fix ns/cell_mc, add corresponding pytest Fix serious sign error in lammps fix ns/type (detected when debugging pressure in cell_mc). Hopefully correct derivation documented in comment in ns_configs/ase_atoms/walks_lammps.py. NOTE: should probably add a test comparing ASE and LAMMPS dynamics for fixed mu, to ensure they behave the same Fix serious bug in step-size tuning that failed to reset walk counters before each pilot walk. Fix bug in initializing rngs when restarting from snapshot. Note that restart still isn't perfect because snapshots are in extxyz which has insufficient precision. This affects some of the restart tests, so loosen tolerance. HACK: handle calculators that create Calculator.results["energy"] when "free_energy" is passed to Calculator.calculate in properties Switch from ASE LJ to somewhat faster ASE Morse for pytests (update expected values) Fix bug in composition vs. full_composition pytest Fix searching for potential module in sampling pytests
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Author
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@liviabp I added you to this repo. Do you want to test this branch before we merge? |
Add test of s-GC to test_sample.py Pass system_changes=all_changes to all calls to Calculator.calculate so matscipy calculators will work
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Thanks, Noam, let's merge it now! |
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Adds pressure to lammps
fix ns/cellmc.Also fixes a number of serious bugs, including some that really shouldn't have made it this far.
Closes #1