Merge pull request #20 from mcocdawc/enable_pip_install

Enable pip install

README.md

@@ -8,14 +8,22 @@ A library of density matrix embedding theory (DMET) for lattice models and reali
 Installation
 ------------
 
-* Prerequisites
+* Prerequisites (will be automatically installed if not yet present.)
     - [PySCF](https://github.com/pyscf/pyscf) 2.0 or higher.
+    - [numpy](https://numpy.org/doc/stable/index.html)
+    - [scipy](https://scipy.org/)
+    - [h5py](https://www.h5py.org/)
 
-* Add libdmet top-level directory to your `PYTHONPATH` and you are all set!
-  e.g. if libdmet_preview is installed in `/opt`, your `PYTHONPATH` should be
 
-        export PYTHONPATH=/opt/libdmet_preview:$PYTHONPATH
-
+* Just call
+```
+pip install git+https://github.com/gkclab/libdmet_preview.git@main
+```
+* or clone the repository and execute in its main directory
+```
+pip install .
+```
+
 * Extensions
     - [Wannier90](https://github.com/wannier-developers/wannier90): optional, for wannier functions as local orbitals.
 	- [Block2](https://github.com/block-hczhai/block2-preview.git): optional, for DMRG solver.
@@ -27,10 +35,10 @@ Reference
 
 The following papers should be cited in publications utilizing the libDMET program package:
 
-Zhi-Hao Cui, Tianyu Zhu, Garnet Kin-Lic Chan, Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: 
+Zhi-Hao Cui, Tianyu Zhu, Garnet Kin-Lic Chan, Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems:
 Density Matrix Embedding Theory, [J. Chem. Theory Comput. 2020, 16, 1, 119-129.](https://pubs.acs.org/doi/10.1021/acs.jctc.9b00933)
 
-Tianyu Zhu, Zhi-Hao Cui, Garnet Kin-Lic Chan, Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems: 
+Tianyu Zhu, Zhi-Hao Cui, Garnet Kin-Lic Chan, Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems:
 Dynamical Mean-Field Theory, [J. Chem. Theory Comput. 2020, 16, 1, 141-153.](https://pubs.acs.org/doi/abs/10.1021/acs.jctc.9b00934)
 
 

libdmet/__init__.py

@@ -5,3 +5,15 @@
 libDMET   version %s
 A periodic DMET library for lattice model and realistic solid.
 """ % (__version__)
+
+import libdmet.settings
+import libdmet.basis_transform
+import libdmet.dmet
+import libdmet.integral
+import libdmet.lo
+import libdmet.routine
+import libdmet.solver
+import libdmet.system
+import libdmet.utils
+
+__all__ = ["settings", "basis_transform", "dmet", "integral", "lo", "routine", "solver", "system", "utils"]

pyproject.toml

@@ -0,0 +1,44 @@
+[build-system]
+    requires = ["setuptools >= 61.0"]
+    build-backend = "setuptools.build_meta"
+
+
+[tool.setuptools.packages.find]
+    where = ["."]
+    include = ["libdmet*"]
+    exclude = []
+    namespaces = false
+
+
+[project]
+    name = "libdmet"
+    version = "0.5"
+    dependencies = ["pyscf>=2.0", "numpy", "scipy", "h5py"]
+    requires-python = ">= 3.1"
+    authors = [
+        {name = "Zhihao Cui", email = "[email protected]"},
+    ]
+    maintainers = [
+        {name = "Zhihao Cui", email = "[email protected]"},
+    ]
+    description = "A library of density matrix embedding theory (DMET) for lattice models and realistic solids."
+    readme = "README.md"
+    classifiers = [
+        # How mature is this project? Common values are
+        #   3 - Alpha
+        #   4 - Beta
+        #   5 - Production/Stable
+        "Development Status :: 4 - Beta",
+
+        "Intended Audience :: Developers",
+        "Topic :: Software Development :: Build Tools",
+
+        "License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
+
+        "Programming Language :: Python :: 3",
+    ]
+
+
+[project.urls]
+    Repository = "https://github.com/gkclab/libdmet_preview"
+    "Bug Tracker" = "https://github.com/gkclab/libdmet_preview/issues"