diff --git a/README.md b/README.md index 9967805..a5301b6 100644 --- a/README.md +++ b/README.md @@ -23,40 +23,16 @@ There is a series of detailed tutorials for *PolyConf* in the folder [polyconf_e ## Quick and dirty installation -From your home directory, clone *PolyConstruct* from this repository: - -```bash -cd ~ -git clone https://github.com/OMaraLab/polyconstruct.git -``` - -Then navigate to `~/polyconstruct` - -```bash -cd polyconstruct -``` - -Create a python environment and setup *PolyConstruct*: +Create and activate a new python environment: ```bash conda create --name polyconstruct python=3.10 conda activate polyconstruct - -pip install -r requirements.txt ``` -Then, build the *PolyTop*, *PolyConf* and *PolyBuild* packages: +Install dependencies and *PolyConstruct*: ```bash -cd polytop - -pip install -e . - -cd ../polyconf - -pip install -e . - -cd ../polybuild - -pip install -e . +pip install "polyconstruct@git+https://github.com/OMaraLab/polyconstruct.git" ``` + diff --git a/pyproject.toml b/pyproject.toml index 6818e75..d51962b 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -13,13 +13,20 @@ license = { text = "MIT License" } # Dependencies required for your project dependencies = [ - "numpy", - "mdanalysis", - "click", - "py3Dmol", - "rdkit", + "numpy==2.2.6", + "MDAnalysis==2.9.0", + "click==8.3.0", + "py3Dmol==2.5.2", + "rdkit==2025.3.6", + "networkx==3.4.2", + "pandas==2.3.2", + "tqdm==4.67.1" ] -[tool.setuptools.packages.find] -where = ["."] -include = ["*"] \ No newline at end of file +[tool.setuptools] +packages = ["polybuild", "polybuild.polybuild", "polyconf", "polyconf.polyconf", "polytop", "polytop.polytop"] + +[tool.setuptools.package-dir] +polybuild.polybuild = "polybuild" +polyconf.polyconf = "polyconf" +polytop.polytop = "polytop" \ No newline at end of file diff --git a/requirements.txt b/requirements.txt deleted file mode 100644 index 1c5ad7e..0000000 --- a/requirements.txt +++ /dev/null @@ -1,13 +0,0 @@ -IPython -jupyter -nbconvert -nbformat -pytest -rdkit -py3Dmol -numpy -mdanalysis -click -py3Dmol -networkx -tqdm