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pele-python / mcpele

Monte Carlo and parallel tempering routines built on the pele foundation
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Add swap particle move takestep #40

Closed kjs73 closed 9 years ago

kjs73 commented 9 years ago

This adds a takestep class doing particle pair swapping. To accommodate that, mc is changed such that it loops over a vector of steps (moves) similar to the looping over actions and configuration tests.

coveralls commented 9 years ago

Coverage Status

Changes Unknown when pulling 08f10aac9ec9c27dd3068f2ef129fbbb5da5a42c on kjs73:swap_particle_move into \ on pele-python:master**.

coveralls commented 9 years ago

Coverage Status

Coverage remained the same when pulling 08f10aac9ec9c27dd3068f2ef129fbbb5da5a42c on kjs73:swap_particle_move into 482197935e12a96aec2f9c64880676f40958ac45 on pele-python:master.

js850 commented 9 years ago

Let's talk about design strategies before we merge this. I can think of other ways which might be more flexible.

kjs73 commented 9 years ago

Thank you, that would be cool!

coveralls commented 9 years ago

Coverage Status

Coverage decreased (-0.08%) when pulling ebb3f419a3299cabe8dacd13d87cee545a92a211 on kjs73:swap_particle_move into db2508ad4eedb23b6cc583de1c5101075a172d3c on pele-python:master.

js850 commented 9 years ago

I think the cpp files should be in a different directory from the .h files, the same way pele does it

source/  # for cpp files
source/mcpele # for header files
coveralls commented 9 years ago

Coverage Status

Coverage decreased (-0.08%) when pulling a26e308ef944a42a318a244436d78324bf025ea6 on kjs73:swap_particle_move into db2508ad4eedb23b6cc583de1c5101075a172d3c on pele-python:master.

coveralls commented 9 years ago

Coverage Status

Coverage decreased (-0.08%) when pulling b9b61f1bf4845c1e04e7c65cecdf94e2f137136b on kjs73:swap_particle_move into db2508ad4eedb23b6cc583de1c5101075a172d3c on pele-python:master.

coveralls commented 9 years ago

Coverage Status

Coverage increased (+0.45%) when pulling 208fddd40a6724518ff23e7ebe6d6df402d7c0a2 on kjs73:swap_particle_move into db2508ad4eedb23b6cc583de1c5101075a172d3c on pele-python:master.

coveralls commented 9 years ago

Coverage Status

Coverage increased (+0.45%) when pulling cf839f136a3b290a50a1f9ae5cc6cd4dd4c53580 on kjs73:swap_particle_move into db2508ad4eedb23b6cc583de1c5101075a172d3c on pele-python:master.

coveralls commented 9 years ago

Coverage Status

Coverage increased (+0.45%) when pulling 6e1864e6959c6de12cfccc1c17d2c9c35e159b53 on kjs73:swap_particle_move into db2508ad4eedb23b6cc583de1c5101075a172d3c on pele-python:master.

kjs73 commented 9 years ago

OK, probably it is acceptable for now(?). As you said, moving the cpp files for a separate folder is probably best done after merging this.

js850 commented 9 years ago

I think this looks good, let's merge if you're happy.