NVT and non-rectangular configs

jnsturgis / hard_discs2

Very coarse grained membrane protein software

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NVT and non-rectangular configs #25

Closed jnsturgis closed 4 years ago

jnsturgis commented 4 years ago

Describe the bug NVT crashes with test2.config because it is not a periodic rectangle...

Expected behavior Should run with non-periodic conditions... Also, test that periodic conditions are compatible with shape (make rectangle if necessary)... The documentation of NVT also needs to be updated and improved.

jnsturgis commented 4 years ago

We should also take advantage to add some tests of NVT to the test suite.

jnsturgis commented 4 years ago

Crash fixed on branch NVT_not_rect remains to add tests and update documentation...

jnsturgis commented 4 years ago

documentation updated and improved for NVT remains to add stress test for NVT and also conversion of parallelogram to rectangle.