Revert "Rename fix python/move to move/python"
This reverts commit 4d915dba08.
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@ -1,16 +1,16 @@
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This folder contains several LAMMPS input scripts and a python module
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file py_nve.py to demonstrate the use of the fix style move/python
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file py_nve.py to demonstrate the use of the fix style python/move
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to reimplement NVE using Python.
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in.fix_move_python_nve_melt:
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in.fix_python_nve_melt:
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This is a version of the melt example which replaces the default NVE integrator
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with a Python implementation. Fix move/python is used to create an
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with a Python implementation. Fix python/move is used to create an
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instance of the py_nve.NVE class which implements the required interface.
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It demonstrates how to access LAMMPS data as numpy arrays. This gives direct
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access to memory owned by the C++ code, allows easy manipulation through numpy
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operations and avoids unnecessary copies.
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in.fix_move_python_nve_melt_opt:
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in.fix_python_nve_melt_opt:
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This version of melt example uses NVE_Opt instead of NVE. While this Python
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implementation is still much slower than the native version, it shows that
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simple code transformations can lead to speedups.
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@ -17,7 +17,7 @@ pair_coeff 1 1 1.0 1.0 2.5
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neighbor 0.3 bin
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neigh_modify every 20 delay 0 check no
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fix 1 all move/python py_nve.NVE
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fix 1 all python/move py_nve.NVE
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thermo 50
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run 250
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@ -17,7 +17,7 @@ pair_coeff 1 1 1.0 1.0 2.5
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neighbor 0.3 bin
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neigh_modify every 20 delay 0 check no
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fix 1 all move/python py_nve.NVE_Opt
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fix 1 all python/move py_nve.NVE_Opt
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thermo 50
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run 250
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