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Author: ss0832

pyproject.toml

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+[build-system]
+requires = ["setuptools", "wheel"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "MultiOptPy"
+version = "1.20.1"
+description = "Multifunctional geometry optimization tools for quantum chemical calculations. It is strongly recommended to first create an isolated environment using Conda and then perform the installation via pip."
+readme = "README.md"
+requires-python = ">=3.12"
+license = {text = "GPLv3"}
+authors = [
+    {name = "ss0832", email = "highlighty876@gmail.com"}
+]
+
+
+dependencies = [
+    "numpy~=2.2.0",             
+    "scipy>=1.13.0",           
+    "matplotlib~=3.10.0",      
+    "torch~=2.6.0",            
+    "pyscf~=2.9.0",            
+    "tblite~=0.4.0",           
+    "ase~=3.26.0",             
+    "fairchem-core~=2.7.0",    
+    "sympy~=1.13.0"
+]
+
+[project.scripts]
+optmain = "multioptpy.entrypoints:run_optmain"     
+ieipmain = "multioptpy.entrypoints:run_ieipmain"  
+mdmain = "multioptpy.entrypoints:run_mdmain"       
+nebmain = "multioptpy.entrypoints:run_nebmain"     
+confsearch = "multioptpy.entrypoints:run_confsearch"
+relaxedscan = "multioptpy.entrypoints:run_relaxedscan"
+run_autots = "multioptpy.entrypoints:run_autots"       
+orientsearch = "multioptpy.entrypoints:run_orientsearch"
+
+[tool.setuptools.packages.find]
+where = ["."]
+include = ["multioptpy*"]