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@laserlab
laserlab authored Nov 22, 2023
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21 changes: 21 additions & 0 deletions .github/workflows/Unittesting.yml
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name: Unit testing with pytest

on: [push] # when should we run this action

jobs: # what should we do when it is run
build:
runs-on: ubuntu-latest # platform it runs on
steps:
- uses: actions/checkout@v4 # checkout your code
- name: Set up Python
uses: actions/setup-python@v4
with:
python-version: '3.10' # specify python version
- name: Install dependencies # which libraries do we need for testing
run: |
python -m pip install --upgrade pip
pip install -r requirements.txt # they should be listed in this file
- name: Test with pytest
run: |
pip install pytest
pytest tests.py
62 changes: 62 additions & 0 deletions README.md
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# Homework Task

**Determine the equilibrium configurations of Na_4Cl_4 clusters for tetramers (n=4) in this paper: 
K. Michaelian, "Evolving few-ion clusters of Na and Cl",Am. J. Phys. 66, 231 (1998),shown in Figure 4.**

Plot the equilibrium configurations using the code in [CompPhys/MinMax/nacl.ipynb](https://github.com/ubsuny/CompPhys/blob/main/MinMax/nacl.ipynb). Label them with their energies. Initialize them to an “ideal” case for the geometry, and allow the optimization to determine the final configurations.

There are 7 configurations, each member of the group chooses 2, then discuss your approach for each individual case. No unit tests necessary this time. Still lint your code.

---

For this you have to complete the following steps:

- Discuss in this repository using issues who will do which configuration (specified above)
- Discuss who should be the main responsible for the repository (the one that can accept merge requests, let me know in discord so I can adjust rights)
- Discuss and generate milestone for your project to optimize the timeline of your project
- Discuss and generate labels for your issues
- Fork this repository
- Merge the necessary fies from the original homework project into your fork
- commit
- create merge requests for your work

Also use discord for discussing solutions to any issues popping up.

## Grading

| Homework Points | | | |
| -------------------------------- | -------------- | ------------ | ---------- |
| | | | |
| Interaction on own project | | | |
| Category | min per person | point factor | max points |
| Commits | 6 | 1 | 6 |
| Merge requests | 3 | 1 | 3 |
| Merge Accepted | 1 | 1 | 1 |
| Branches | 2 | 0.5 | 1 |
| Issues | 10 | 0.5 | 5 |
| Closed Issues | 5 | 0.2 | 1 |
| \# Conversations | 30 | 0.2 | 6 |
| | | | |
| Total | | | 23 |
| | | | |
| Shared project points | | | |
| \# Label | 5 | 0.2 | 1 |
| \# Milestones | 2 | 1 | 2 |
| \# Tags | 0 | 1 | 0 |
| | | | |
| Total | 7 | | 5 |
| | | | |
| | | | |
| Interaction on others project(s) | | | |
| Category | min per person | point factor | max points |
| Commits | 3 | 1 | 3 |
| Branches | 1 | 0.5 | 0.5 |
| Issues | 9 | 0.5 | 4.5 |
| \# Conversations | 15 | 0.2 | 3 |
| | | | |
| Total | 22 | | 11 |
| | | | |
| Result | | | |
| Task completion | 5 | 1 | 5 |
| | | | |
| Sum | | | 42 |
1 change: 1 addition & 0 deletions requirements.txt
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pytest

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