Repository for all summer program related programming. If you have any questions, remember that Google and Stack Overflow are your best friends.
- Geometry (Advanced)
- Frequencies (Theory)
- Hessian (Theory)
- HF (Theory 1, Theory 2)
- MP2 (Exercises)
- Spin-Orbital UHF (Exercises)
- Spin-Orbital MP2 (Exercises)
- CIS (Exercises, Theory)
- CCD (Theory)
- Internal Coordinate Vibrational Analysis -- The GF Matrix Method
- CEPA0 Energy
- Numerical Solution to the Linear 1D Schrödinger Equation -- The Numerov Method
- Spin-Integrated UHF
- UHF Natural Orbitals (Theory)
- Spin-Integrated CEPA0 (Theory)
- coming soon...
Download the Anaconda package with Python3.5 (you'll have to click on 'I want Python3.5'). To learn how to code Python, there are a few recommended resources:
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.extgit commit -m "My message"git push
- Always remember to use
git pullbefore 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 pullbefore you committed your work and you did not edit the same files as anyone else (e.g. you only worked in your directory), rungit rebaseand 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/
...