Fix project setup and numerous bugs to make it runnable. - #5
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This commit addresses several issues that prevented the project from running out of the box. - **Add missing `configs` module:** The `configs/datasets_config.py` file, which is imported by several scripts, was missing. It has been recreated with necessary data for the QM9 dataset based on analysis of the code and external resources. - **Fix Cython compilation:** The `algos.pyx` file contained outdated syntax that was incompatible with modern versions of Python and NumPy. It has been updated to use `numpy.int64` and `numpy.int64_t`. A `setup_algos.py` script has also been added to facilitate manual compilation of this module. - **Fix bug in `DistributionNodes`:** The `DistributionNodes` class in `qm9/models.py` had a bug in its constructor that caused an `IndexError`. This has been corrected. - **Add `requirements.txt`:** A `requirements.txt` file has been added to list all the necessary dependencies for easy installation. - **Add `README.md`:** A comprehensive `README.md` file has been added with instructions on how to set up the environment and run the code.
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This commit addresses several issues that prevented the project from running out of the box.
configsmodule: Theconfigs/datasets_config.pyfile, which is imported by several scripts, was missing. It has been recreated with necessary data for the QM9 dataset based on analysis of the code and external resources.algos.pyxfile contained outdated syntax that was incompatible with modern versions of Python and NumPy. It has been updated to usenumpy.int64andnumpy.int64_t. Asetup_algos.pyscript has also been added to facilitate manual compilation of this module.DistributionNodes: TheDistributionNodesclass inqm9/models.pyhad a bug in its constructor that caused anIndexError. This has been corrected.requirements.txt: Arequirements.txtfile has been added to list all the necessary dependencies for easy installation.README.md: A comprehensiveREADME.mdfile has been added with instructions on how to set up the environment and run the code.