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"GAMESS seems to have an old academic user base and a stable code for most traditional calculations" GAMESS has been in development since the 1970s and split into GAMESS(US) and GAMESS(UK) in 1981, whereas MOLCAS has been in development since the 1980s and Psi4 is much newer. However, I would not focus too much on the age of the software. The ...


9

NetworkX This is a widely-used Python library for graph theory stuff. Open source (https://github.com/networkx/networkx) under a 3-clause BSD license. Caveat: since this is a tool that knows nothing about chemistry, the "chemical" nature of the structure might get lost in the projection of the network (e.g., some bond lengths might not look ...


7

Disclaimer: These are just some observations; I don't claim to know the answer to this question. There's a lot of overlap between both camps, but I think people tend to stick mostly with one kind of system, in their research. You may be largely correct - I'd just like to point out that if we are looking at the simulation engines (rather than what people do)...


3

You can enter an input file stream in gaussian cubman to add/subtract cube files. Eg. here is an input file named test.txt which has all answers to add two cube files (a.cube and b.cube) and gives an output sum.cube, Add a.cube yes b.cube yes sum.cube yes You can run this simply by entering, cubman < test.txt to get the required output. You can write a ...


2

I tried to answer the question in the github issue github.com/pyxem/diffsims/issues/176 Answer: The reason it doesn't work is that the calibration parameter of the diffraction pattern is not set. A diffraction pattern in diffsims is represented by a list of (x, y) coordinates in projected reciprocal space, and an associated intensities I. Together they ...


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