diff --git a/.github/workflows/Unittesting.yml b/.github/workflows/Unittesting.yml new file mode 100644 index 0000000..eb1ab19 --- /dev/null +++ b/.github/workflows/Unittesting.yml @@ -0,0 +1,21 @@ +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 diff --git a/README.md b/README.md new file mode 100644 index 0000000..1edcf0a --- /dev/null +++ b/README.md @@ -0,0 +1,62 @@ +# 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 | diff --git a/requirements.txt b/requirements.txt new file mode 100644 index 0000000..e079f8a --- /dev/null +++ b/requirements.txt @@ -0,0 +1 @@ +pytest