dansind / grid Goto Github PK

Hello @dansind

I'm writing to inquire about the availability of the PyPi Package Name you have available for this repo grid. I noticed the last release was in 2014, and since this repo seems to not have receieved an update in the last ~8 years i'm wondering if you would be open to releasing the name for a current project to use?

If you see this message, please let me know at your convenience.

Thank you! Rick Izzo

MDF 3DRISM .h5 files now contain all solvent and solute information.

Make reader properly parse all relevant information.

Also it may be useful to rename the "origin" variable to something more
descriptive such as "crd_offset" or something like that.

This issue may be confused by improper naming in a list comprehension:

distributions = [[[[0.0 for x in range(gridcount[2])] for y in
range(gridcount[1])] for z in range(gridcount[0])]for w in
range(len(filenames))]

The x and z should be swapped, but it doesn't make a difference outsize the loop.

Hopefully these readers won't be necessary once the conversion is complete to hdf5