I am a researcher of materials science and metallurgical engineering. I am interested to work with atomic level and electronic modeling of the structure and properties of materials,materials informatics and simulation in future. Currently i am learning Python. I have basics of C and MATLAB . What will be the useful programming languages to learn for me?
Hi Sajib,
it depends on your needs. Are you planning to use some commercial softwares? For example, for Ansys you need to use the ANSYS Mechanical APDL language. In Abacus you are can program your own material model in Fortran. In COMSOL Multiphysics you can connect to Matlab via LiveLink and so long :). So find out, if you are gonna use some special commercial software and try to focus on the language needed therefor.
Best regards,
Antoni Artinov
Python and fortran are the most popular. Python I'd say has quite a future.
Hi Sajib,
it depends on your needs. Are you planning to use some commercial softwares? For example, for Ansys you need to use the ANSYS Mechanical APDL language. In Abacus you are can program your own material model in Fortran. In COMSOL Multiphysics you can connect to Matlab via LiveLink and so long :). So find out, if you are gonna use some special commercial software and try to focus on the language needed therefor.
Best regards,
Antoni Artinov
Hi,
Since you would most probably do molecular simulations, I will recommend you to learn C or FORTRAN at depth. C is very optimised as you might know since it was developed very early. I recommend you C as you are more or less familiar with it. And learn C very well before learning Python, else you will make huge syntactical mistakes and thus cannot be ahead of time. Python is easy but is very slow compared to C when simulations are concerned.
Moreover you should also learn Python along with it's additional packages like NumPy, SciPy, Matplotlib and others that you might require. Apart from simulations, Python comes handy at other areas.
You might also learn MATLAB/Mathematica, but I guess handling C and Python with it's libraries expertly will be good enough to get along, and also because they are open source and you will find plenty of assistance if you get stuck at any point. And getting accustomed to C and Python, it will not be difficult to pick up any other computational requirement that you may need later on.
It's hard for me to understand that C gets some recommandations whereas C++ gets ignored. Also Julia should be taken into account for structured and efficient simulations. The best thing is to get advice from within the community that you plan to join.
Electronic structure calculation programs of quantum chemistry usually based on one of Fortran standarts, more seldom - on C/C++.
Perhaps, FORTRAN is still the most popular programming language. But, it looks like somewhat younger scientists, especially in statistical and solid state physics (including materials science), tend to prefer C++. In any case, one should find out
which language is the most suitable one to solve the problems one is planning to work on. For instance, as already noted by colleagues, DFT calculations heavily use FORTRAN, even nowadays.
Actually, it is not that difficult to shift from one language to another one, once one
has good expertise in one language.
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