Repository for all summer program related programming. If you have any questions, remember that Google and Stack Overflow are your best friends.
- Molecule Class
- Vibrational Frequencies
- Numerical Hessian
- RHF
- RMP2
- UHF (Exercises)
- MP2 (Exercises)
- CIS (Exercises)
Download the Anaconda package with Python3.4 (you'll have to click on 'I want Python3.4'). To learn how to code Python, use Learn Python the Hard Way. It will take time, but this is the best resource I have found, as it skips all the hand-holding that other resources do. One note, all print lines will need parantheses, a major change from Python2. Also, starting on excersise 6, see if you can learn how to use the string format instead of the '%' to format strings. For a general overview of best practices in Python, read python_tips.md.
To learn how to use the basics of Git, follow the Github Git tutorial. For a more advanced understanding of how Git works and for an overview of what version control is, read the git-scm tutorial.
A few helpful hints
- The usual workflow is
git pull
- do some work
git add my_files.ext
git commit -m "My message"
git push
- Always remember to use
git pull
before doing agit push
, otherwise it may give you an error message if your local repository is not up to date with the one on github. - If you forgot to
git pull
before you committed your work and you did not edit the same files as anyone else (e.g. you only worked in your directory), rungit rebase
and it will reorganize commits to remove the unecessary merge. - When commiting code, always provide at least a one-line summary of the changes you made. If you need to write more, follow the following guidelines
summer-program/
| .gitignore
| python_tips.md
│ README.md
│
├───extra-files/
│
├───0/
│ │ instructions.pdf
│ │
│ ├───username1/
│ │ code.py
│ │
│ ├───username2/
│ │ code.py
│ ...
│
├───1/
...