“Introduction to Scientific and Technical Computing” is a practical textbook covering the information needed for scientists and engineers interested in scientific computing. The book covers the basics of Unix-based operating systems, bash scripting, debugging with gdb, using git for version control, and developing software with Python, CMake, OpenMP, and MPI, among others. The book is available from CRC press. More information is available here.
Computational Discovery of Next-Generation Materials and Chemicals