As an aside from my plane-wave DFT project
at CERMICS, I spent some time in the last few weeks polishing up
ctx context library
and publishing it via github.
ctx library provides one approach how to tackle a common challenge
in larger scientific simulation codes, namely how to …
In the past couple of days I hacked together a small Python script, which searches through the EMSL basis set exchange library of Gaussian basis sets via the commandline.
Unlike the webinterface it allows to useread more
grep-like regular expressions for matching the names and descriptions of the basis sets …
In the talk I presented some ideas how to incorporate property-based testing into test suites forread more
C++programs. The idea …