3. More Notes !!#
Notes I wish I had showed me when I started
This collection was an attempt to consolidated my experiences in computational chemistry. Entering the field with no background in mathematics or computers, a lot was learned through trial and error. Despite these shortcomings, I am forever grateful to the exceptional guidance and continued support of Dr. Genwei Zhang, Dr. Zheng Pei, Dr. Xiaoliang Pan, and Dr. Yihan Shao.
I hope many of you will find this information useful in your future endeavors.
- linux
- 1.
awk- manipulate text - 2.
cat- print input to standard output - 3.
cd- change directories - 4. chsh - change shell
- 5.
cp- copy files or folders - 6.
echo- Print Argument - 7.
grep- search for pattern in file or folders - 8.
head- read from top of file to standard output - 9.
help- read documentation - 10.
less- view files - 11.
ls- list information about files/folders - 12.
lsblk- list filesystem - 13. lscpu
- 14.
man- documentation for various functions - 15.
mkdir- make new directories. - 16.
module- load software on slurm - 17.
mount- mount filesystem - 18.
mv- move files/folders from one place to another. - 19.
pwd- print working directory - 20.
rm- delete files - 21.
rsync- sync files/folders - 22.
sbatch - 23.
scancel - 24.
scp- copy files/folders over ssh - 25.
sed- tranform/replace text! - 26.
seq- sequence of numbers - 27.
setfacl- change file/folder permissions - 28.
sinfo - 29.
sort- sorts lines - 30.
ssh- secure shell protocol - 31.
ssh-keygen- Make SSH key - 32.
tail- read from bottom of file - 33.
tar- compress/uncompress files - 34.
touch- Make File - 35.
trap- signalled execution - Reset GNOME Terminal Hotkeys
- Manging Multiple Compiler Versions
- 1.
- 3.1. apptainer
- 3.2. Apptainer
- 3.3. ChimeraX
- 3.4.
ffmpeg: Movies - 3.5. GNU Parallel