MoleCuilder - a molecular builder

Molecuilder is meant as the end to all those pesky little perl and python scripts - at least for creating molecular configurations to be used in the context of quantum mechanical calculations and molecular dynamics simulations. It parses xyz, pcp, mpqc and tremolo data files, it recognizes bond structures and splits a system up into disconnected molecules, it can translate, rotate molecules. It stores xyz, pcp, mpqc and tremolo data files. If something is missing that you need, this is the toolbox to create it in a likewise simple manner as would be scripting. However, here special emphasis is placed on that code is tested. There are numerous unit tests that check on each basic functionality, there is an extensive testsuite for each of the above described Action. I.e. executing make check will (hopefully) not give you only added trust but also an idea of what all can be done.

Now, where to start?

Installation

• Download the code
  • see the RepositoryGuidelines for advice on how to do this.
  • if you have no access to the internal git, you may download the current version from DownloadRedistribution.
• Compile, install and check it as in [doxygen:install.html CompilationGuidelines].

Running

• There is an extensive testsuite, see TestingGuidelines.
• As the testsuite should have already given you an idea on what molecuilder can do right now, check ApplicationExamples for further listing and a description of possible actions.
• Give this brief StartersTutorial a try.
• Look at the FrequentlyAskedQuestions to get some common issues resolved.

Coding

• Curious about the code? Look at how to get DoxygenDocumentation and [doxygen:constructs.html CodeComprehension] where the structure of the main classes is laid out.
• How do actions work? Look the first example in ApplicationExamples ExampleSpatialTranslation. Go to the GuideLines
• Find bugs via debugging, see DebuggingGuidelines.
• Something is missing and you want to contribute? Check RepositoryGuidelines on how to add stuff and make it available to others. Look at the HowTos for further in-depth information on various common classes.

Various

• CodeNames of each released version