My name is Pavlin Mitev and I work as a researcher at the Department of Chemistry, Uppsala University within the area of computational Chemistry. I use commercial and open source software in my work, on a daily basis. Quite often I need to program, but a large number of the problems I need to solve include preparation of inputs (in some cases 1100 different inputs), collection of results from different programs, analysis or modification of the data before further use etc..
Most of the time my data is buried in text readable outputs containing many different parameters, which makes the direct access to the numbers a bit problematic. All programs, more or less, use different formats for their inputs and in some cases there are available suites that are very helpful for this transitions. Unfortunately, quite often they just can't do what you want or it is not yet implemented, or ...
The purpose of this page is to share some solutions and tools that are handy to have as an example to solve your own problems. The solutions I present here vary between small tools that use well established methods to solve easier particular problems to rather specific cases that are related to my own research work.
With this said, I just need to urge caution - do not use them blindly - I take no responsibility for errors caused by the use of the solutions and tools shared in this blog. Use them at your own risk.
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