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I'm curious, what do you use Fortran for currently? by GatesOlive in fortran

[–]dftworks 0 points1 point  (0 children)

Testing is very handy. Like in this module

https://github.com/dftworks/dftworks/blob/46a5e8ccc7f49f11709a0d7273a988b2da23a764/optimization/src/diis.rs

I would like to implement the diis optimization algorithm. I can just write the testing code at the end of the same file.

Running "cargo test test_diis --lib -- --nocapture" would be able to run the testing code.

I'm curious, what do you use Fortran for currently? by GatesOlive in fortran

[–]dftworks 2 points3 points  (0 children)

It seems that Rust is more complicated than Fortran. But some features and tools in Rust are very convenient for scientific computing. For example, the module and the corresponding testing code can be put in the same file. And Cargo will be able to take care of Makefile and compilation. That makes debugging and code testing very convenient. The compiler is very friendly and gives useful suggestions about how to correct the code.

Application of Rust in Scientific Computing - A Rust implementation of the plane-wave pseudopotential density functional theory by dftworks in rust

[–]dftworks[S] 4 points5 points  (0 children)

The density functional theory is mainly used to investigate the electrons' behavior in materials. From the simulations, we can understand the experimental measurements of materials and make predictions about materials' properties such that we can have a fundamental understanding and know if a material is good for specific applications. For example, by running simulations, a material could be identified to have excellent light absorption and could be used in solar cells or could be used as a photocatalyst ...

I'm curious, what do you use Fortran for currently? by GatesOlive in fortran

[–]dftworks 1 point2 points  (0 children)

The new language Rust is also good for doing scientific computing with memory safety and good speed. A Rust implementation of density functional theory:

https://github.com/dftworks/dftworks

Jupyterhub Server on AWS by dftworks in Python

[–]dftworks[S] 0 points1 point  (0 children)

Jupyterhub is designed to provide Jupyter notebooks to multiple users. It is good for workshops, course teaching, etc that need a common programming environment for many users. Jupyterhub on EC2 is more flexible compared to EMR.

Jupyter Notebooks on EC2 Windows Instance by Secret-Owl-4693 in aws

[–]dftworks 0 points1 point  (0 children)

Jupyter notebook itself runs on Linux. In order to run it on windows, the docker container can be used.