Change installation

.github/workflows/continuous_integration.yml

@@ -59,9 +59,6 @@ jobs:
       if: always()
 
     - name: tangelo install
-      # Note: the NO_PYSCF install is temporary we will soon make it an optional dependency
-      env:
-        NO_PYSCF: 1
       run: |
         python -m pip install .
       if: always()
@@ -73,9 +70,6 @@ jobs:
       if: always()
 
     - name: Install pyscf
-      # Note: the NO_PYSCF install is temporary we will soon make it an optional dependency
-      env:
-        NO_PYSCF: 0
       run: |
         python -m pip install pyscf
         python -m pip install git+https://github.com/pyscf/semiempirical

.github/workflows/run_psi4_test.yml

@@ -2,13 +2,10 @@ name: psi4 test
 
 on: [pull_request]
 
-env:
-  NO_PYSCF: 1
-
 jobs:
   build:
 
-    runs-on: ubuntu-latest
+    runs-on: windows-latest
     strategy:
       matrix:
         python-version: [3.8]
@@ -29,42 +26,36 @@ jobs:
     - name: Install psi4
       shell: bash -el {0}
       run: |
-        conda create -n p4env psi4 -c psi4
+        conda install psi4 python=3.8 -c conda-forge/label/libint_dev -c conda-forge
         conda init
-        conda activate p4env
       if: always()
 
     - name: Install pip, wheel, pytest, jupyter
       run: |
-        conda activate p4env
         python -m pip install --upgrade pip
         pip install wheel
         pip install pytest
         pip install pytest-cov
 
     - name: Install qulacs
       run: |
-        conda activate p4env
         pip install qulacs
       if: always()
 
     - name: tangelo install
       run: |
-        conda activate p4env
         python -m pip install .
       if: always()
 
     - name: tangelo psi4 integral tests
       run: |
         cd tangelo/toolboxes/molecular_computation/tests
-        conda activate p4env
         pytest --doctest-modules --junitxml=junit/psi4-test-results.xml test_psi4.py
       if: always()
 
     - name: tangelo psi4 classical tests
       run: |
         cd tangelo/algorithms/classical/tests
-        conda activate p4env
         pytest --doctest-modules --junitxml=junit/psi4-classical-test-results.xml
       if: always()
 

README.rst

@@ -124,16 +124,20 @@ Depending on your OS and environment, some of these packages may be more challen
 or any issue regarding the above packages, please check their respective documentation.
 
 
-Having trouble with PySCF?
+Quantum Chemistry Packages
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+Tangelo can be used without having a quantum chemistry package installed but many algorithms, by default, depend on one being installed.
 
-Although PySCF is installed by default, this behaviour can be turned off by defining the environment variable `NO_PYSCF=1` and then
-installing using pip by `pip install git+https://github.com/goodchemistryco/Tangelo.git@main` or using the "From source, using setuptools"
-method. 
+The two quantum chemistry packages that are natively supported are `PySCF <https://pyscf.org/>`_ and `Psi4 <https://psicode.org/>`_.
 
-The classical solvers `CCSDSolver`, `MP2Solver`, `FCISolver` and `MINDO3Solver` as well as `DMETProblemDecomposition` require 
-PySCF at this time.
+`DMETProblemDecomposition` is only supported with `PySCF`.
+`SemiEmpircalSolver` requires PySCF  along with 'python3 -m pip install git+https://github.com/pyscf/semiempirical'.
 
-Psi4 is supported everywhere except `CCSDSolver`, `MP2Solver`, `FCISolver` and `MINDO3Solver` and `DMETProblemDecomposition`.
+You are also welcome to provide your own interface to a quantum chemistry package of your choice by defining a subclass of
+`IntegralSolver <https://github.com/goodchemistryco/Tangelo/blob/develop/tangelo/toolboxes/molecular_computation/integral_solver.py>`_ which
+provides data about the system (e.g. # electrons, # nuclei, etc) and the one- and two-body integrals when given a molecular geometry, charge, sping
+basis set etc.
 
 
 Quick note for Windows users

setup.py

@@ -7,16 +7,14 @@
 def install(package):
     subprocess.check_call([sys.executable, "-m", "pip", "install", package])
 
+
 with open("tangelo/_version.py") as f:
     version = f.readlines()[-1].split()[-1].strip("\"'")
 
 with open('README.rst', 'r') as f:
     long_description = f.read()
 
 install('wheel')
-if os.environ.get("NO_PYSCF", "0") == "0":
-    install('pyscf')
-    install('git+https://github.com/pyscf/semiempirical')
 
 description = "Maintained by Good Chemistry Company, focusing on the development of end-to-end materials simulation workflows on quantum computers."
 
@@ -26,7 +24,7 @@ def install(package):
     version=version,
     description=description,
     long_description=description,
-    #long_description_content_type=description,
+    # long_description_content_type=description,
     url="https://github.com/goodchemistryco/Tangelo",
     packages=setuptools.find_packages(),
     test_suite="tangelo",