Merge branch 'main' of https://github.com/floatingCatty/DeePTB into fix_rmax

Author: floatingCatty

Dockerfile

@@ -34,6 +34,7 @@ RUN source ~/.bashrc &&  \
     conda create -n deeptb python=3.9 -c conda-forge -y  && \
     source activate deeptb && \
     pip install torch==2.1.1 && \
+    pip install torch-scatter -f https://data.pyg.org/whl/torch-2.1.1+cpu.html && \
     cd ./DeePTB && \
     pip install . && \
     cd ..  && \ 

README.md

@@ -66,3 +66,26 @@ When utilizing the DeePTB package in your research, we request that you cite the
 Gu, Qiangqiang, et al. "DeePTB: A deep learning-based tight-binding approach with ab initio accuracy." arXiv preprint arXiv:2307.04638 (2023).
 ```
 
+## Full Dependencies
+- python = ">=3.8"
+- pytest = ">=7.2.0"
+- pytest-order = "1.2.0"
+- numpy = "*"
+- scipy = "1.9.1"
+- spglib = "*"
+- matplotlib = "*"
+- torch = ">=1.13.0"
+- ase = "*"
+- pyyaml = "*"
+- future = "*"
+- dargs = "0.4.4"
+- xitorch = "0.3.0"
+- fmm3dpy = "1.0.0"
+- e3nn = ">=0.5.1"
+- torch-runstats = "0.2.0"
+- torch_scatter = "2.1.2"
+- torch_geometric = ">=2.4.0"
+- opt-einsum = "3.3.0"
+- h5py = "3.7.0"
+- lmdb = "1.4.1"
+