Main Page

# _________  # ___   ___     # ______      # ___ __ __     #  # _______     # ______       # ______      # __  __      # ______    #
#/________/\ #/__/\ /__/\    #/_____/\     #/__//_//_/\    #  #/______/\    #/_____/\      #/_____/\     #/_/\/_/\     #/_____/\   #
#\__.::.__\/ #\::\ \\  \ \   #\:::_ \ \    #\::\| \| \ \   #  #\::::__\/__  #\:::_ \ \     #\:::_ \ \    #\:\ \:\ \    #\:::_ \ \  #
#   \::\ \   # \::\/_\ .\ \  # \:\ \ \ \   # \:.      \ \  #  # \:\ /____/\ # \:(_) ) )_   # \:\ \ \ \   # \:\ \:\ \   # \:(_) \ \ #
#    \::\ \  #  \:: ___::\ \ #  \:\ \ \ \  #  \:.\-/\  \ \ #  #  \:\\_  _\/ #  \: __ `\ \  #  \:\ \ \ \  #  \:\ \:\ \  #  \: ___\/ #
#     \::\ \ #   \: \ \\::\ \#   \:\_\ \ \ #   \. \  \  \ \#  #   \:\_\ \ \ #   \ \ `\ \ \ #   \:\_\ \ \ #   \:\_\:\ \ #   \ \ \   #
#      \__\/ #    \__\/ \::\/#    \_____\/ #    \__\/ \__\/#  #    \_____\/ #    \_\/ \_\/ #    \_____\/ #    \_____\/ #    \_\/   #
#            #               #             #               #  #             #              #             #             #           #

Hello, Guten Abend, and Bienvenue to the new Thom Group Wiki. (Apparently evenings are good times to read the Wiki.)

In this Wiki you can find various pieces of useful information, such as when group meetings are, who is going to bring cake, how to run a particular calculation or perform a certain computer trick, who's using which computer in the group, and so on. You can also see how fun we are as a group by looking at our various photos.

Group Calendar

https://calendar.google.com/calendar/render?mode=day&date=20160601T153539#main_7%7Cday-1+23745+23745+23745

Group Meetings

Past Group Meetings here.

Michaelmas 2020

Date	Talk	Cake
12th October 2020	Andreea	Kripa
19th October 2020	INFORMAL	Andreea
26th October 2020	Fabio	Bang
2nd November 2020	INFORMAL	Fabio
9th November 2020	David/Kripa	Bang
16th November 2020	INFORMAL	Elizabeth
23rd November 2020	Arta	Arta
30th November 2020	INFORMAL	Andreea

Summer 'Interns' 2020

Past Summer Interns here.

Name	Dates	Project	Machine
Elizabeth Guest		Astrochemistry	hypatia
Hang Xu		EOM-CC	gritstone
Jimin Li		holoHubbard	gritstone
Constance Kraay		Embedded NOCI	nemesis
Toby Antipaas		SMM	sandstone
Tiger Zhang		TM Symmetry	sandstone
Nicholas Lee		Singlet Fission	moonraker

Group List

An up to date list of group members is also available here: http://www.ch.cam.ac.uk/group/thom.

Thom Group photo - taken by Nathan Pitt, ©University of Cambridge, May 2019

Thom Group photo - taken by Nathan Pitt, ©University of Cambridge, November 2017

Computer List

- Group computers available.

Introduction to basic shell commands

- There are a number of tutorials available which document basic operations that are useful including:

1. General bash commands
2. Setting up cygwin
3. Setting up ssh keys and general bash commands what are helpful
4. Setting up ssh config files
5. using GIT
6. Useful cerebro queue commands
7. Some vim tidbits

Currently undergoing construction.

How to connect to department machines

On Mac:

1. Check you have an Admitto account and collect your password from https://www.ch.cam.ac.uk/computing/admitto-service
2. In the terminal run the command ssh -X crsid@citadel.ch.cam.ac.uk
3. When prompted input your Admitto username (crsid) and password
4. Once this has worked run the command ssh -X crsid@machinename in the terminal to log into a particular machine

Set up logging in without a password:

1. Generate an ssh key by running the command ssh-keygen in the terminal, as described in detail in the section "Introduction to basic shell commands"
2. Use cd ~/.ssh to navigate to the directory holding the keys, and copy the text from the file "id_rsa.pub" beginning with ssh-rsa. This is your public ssh key
3. Log into the department citadel machine, and create / navigate to a directory called .ssh
4. Use chmod 700 .ssh to set permissions for the directory
5. Input vi authorized_keys to open up the vi text editor. Press i, then paste in your public ssh key. Press escape, then type :wq and press enter to write and quit the editor
6. Log into the particular machine you want to ssh to, and repeat steps 3 to 5
7. Exit back to your machine and navigate to the home directory
8. Input vi .ssh/config to open the vi text editor. Press i, then paste in the following, with your crsid and machine name in the places given:

  Host citadel
     User crsid
     Hostname citadel.ch.cam.ac.uk
     ForwardAgent yes
     ProxyCommand none
  Host machinename
     Hostname machinename
     ProxyCommand ssh citadel -W %h:%p
     User crsid
     ForwardAgent yes

Press escape, then input :wq followed by enter to exit the editor. You can now log straight into citadel with ssh citadel or straight into your machine with ssh machinename

Useful Software

1. Using QChem
2. Using QCMagic
3. SimpleDMC
4. MRCC

Useful Information

1. Guidelines on Code Review
2. How to do things relating to HANDE
3. How to run PySCF or other Python software on Archer
4. How to run QChem on darwin
5. Where to get Travel Money
6. Backed-up Storage
7. How to get IQMol to run a local version of Q-Chem via SSH
8. Slow ubuntu dash
9. Persistent X sessions for remote working

To-do list for the Wiki

- A pretty picture

- A "How to:" page on setting up cygwin, ssh keys and general bash commands what are helpful

- A "How to:" page on using qchem

- A Pretty picture for the $wgLogo