microsoft / microsoft/mattersim
Dependency management
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- Dominant language
- Python
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- 598
- Forks
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Description
Contact Details
No response
Bug Description
Hi all,
could you differentiate those packages in pyproject.toml that are really required to run the forcefield and those that your package should not have any conflicts with and use the latter to run your automatic tests?
Currently, we cannot re-integrate mattersim easily in atomate2 as it depends on phono3py. I am quite sure that is not used to run the forcefields but rather required for one of your projects.
Thanks in advance!
MatterSim Version
current
Python Version
3.12
Reproduction Steps
Expected Behavior
That i can install it without phono3py.
Actual Behavior
i have to install phono3py
Error Logs
Code of Conduct
- I agree to follow the project's Code of Conduct
Contributor guide
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start with pyproject.toml and separate dependencies required to run the forcefield from packages needed only for project-specific work or automated tests. Verify that a clean installation of MatterSim no longer requires phono3py, while the automated tests still install and use their needed dependencies.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- build-system
- Issue type
- Bug
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Quiet
- Clarity
- Mostly clear
- Newbie friendliness
- 55/100