Earlier this week I wasted (or more neutrally, spent) a whole afternoon to read the source code of pp.x of Quantum Espresso (QE) 7.1, which is a post-processing executable to analyze QE wavefunctio...
Cygwin as an Alternative Linux Environment on Windows
Stories about Windows+Linux It was late 2019 and early 2020 when I was firstly exposed to Linux system and began to learn how an OS works. I am not saying that I ‘learned’ it since it is a lifelon...
Revisiting SSH - Key Pair and Configuration file
Recently I reset my WSL virtual machine, which forces me to regenerate ssh key pair for ARCHER2. Some useful commands and configurations are documented here for reference. Tested on 12th September,...
Optimized compilation of FFTW3
The optimized compilation of FFTW3 (version 3.3.10) is explored in this post. Even though some questions remains to be answered, it currently seems to be the optimal procedure. Tested on NHPC101 (O...
LAMMPS compilation and integration with Python
Procedures to Compile LAMMPS as both static and dynamic libs are summarized in this post. When compiled as the dynamic lib, the integration of LAMMPS and python environment is briefly explored. The...
How to use Imperial College Research Data Store (RDS)
In this post, necessary tutorials are collected and the step-by-step guides are provided for setting up connections to Imperial College Research Data Store (RDS) services on Linux (OpenSUSE) and Wi...
Set Up a Remote Jupyter Server
In this post the method to launch the Jupyter service remotely is introduced, i.e., set up a remote Jupyter server. Note that is different from setting up a remote desktop connection, where the ima...
Compile ONETEP and run quality tests
This post summarizes how to successfully compile ONETEP and run quality tests. The available version of ONETEP is v6.1.9, released on Jun. 2, 2022. Used compilers + fftw + libraries include: Fo...
Structure and usage of clusters
This page is adapted from my Crystal Growth project notebook with added contents, which was written between Feb. and Mar. 2022 and shared within the group for induction and training proposes. Both ...
Common symbol names in English
The biggest difficulty I met when mentoring master students and doing TA is not to actually fix bugs, but to guide the student to enter a specific command - I never learnt the names of common symbo...