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Fix compiler warnings

1

This fixes several warnings that would be generated by GNU compilers with `-Wall`, mostly signed/unsigned comparisons, adding preprocessor guards for OpenMP `#pragma`s, and initializing uninitialized variables. @andysim There is one...

drroe

Effective potential at each charge site

2

Does this library provide the periodic effective potential matrix (i.e. the `1/r_{ij}` matrix for molecular system) at each atomic/charge site in the system? In other libraries e.g. OpenMM, sampling the...

peterbygrave

build and install probably ok (though I wouldn't be surprised if omp not propagating. detection and use untested except for pymod in psi4.

loriab