Comments (3)
wuziqi-cmu
commented on June 14, 2024
1
@Linux-cpp-lisp Thanks for the quick reply!
Yes, there's no issue yet, and more of an issue of best practices for me. It would be nice if you guys can host it on PyPI!
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Linux-cpp-lisp
commented on June 14, 2024
@wuziqi-cmu thanks for your interest in our code!
Hosting on PyPI is definitely in our plans, making NequIP available by conda is however not something we are going to consider at this point. Because NequIP itself is a pure Python package, I don't see many advantages and it seems from what I've seen to be a significant investment of effort.
Are you experiencing issues with the mixture of conda and pip, or is this more an issue of best practices? We have never experienced issues installing NequIP in conda environments using pip.
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Linux-cpp-lisp
commented on June 14, 2024
@wuziqi-cmu I've released the latest NequIP version to PyPI; future versions should release to their automatically. (https://pypi.org/project/nequip/)
Could you test installing from pip and let me know if it works?
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Related Issues (20)
- ❓ [QUESTION] Colab tutorial HOT 1
- ❓ [QUESTION] Restart run HOT 1
- issue when using nequip-deploy 🐛 [BUG] HOT 9
- 🐛 [BUG] Cannot restart run with different dataset HOT 4
- Is it possible to train on xyz format data with multiple molecules❓ [QUESTION] HOT 2
- run works on colab but fails on spyder❓ [QUESTION] HOT 4
- ❓ [QUESTION] Custom layer with control structure not supported? HOT 1
- The use of nequip command HOT 1
- 🐛 [BUG] Cannot run nequip-train with provided example HOT 4
- 🌟 [FEATURE]How to Train and Validate on Separate Datasets HOT 2
- How to do custom EarlyStopping?❓ [QUESTION] HOT 4
- ❓ [QUESTION]
- ❓ [QUESTION] About the data class AtomicData HOT 3
- bugs with "initialize_from_state"🐛 [BUG] HOT 5
- how to choose nosehoover the value of nvt_q❓ [QUESTION]
- ❓ [QUESTION]Finetuning Validation Error Higher than Pre-training Error in Nequip
- Confusion about `num_frames` attribute in `HDF5Dataset` HOT 1
- ❓ [QUESTION]how can I use the ase calculator for testing ?
- What is the unit of virials❓ [QUESTION] HOT 3
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