Initial commit of req files

.github/workflows/upgrade_dependencies.yml

@@ -24,8 +24,8 @@ jobs:
         shell: bash
         run: |
           python -m pip install --upgrade pip pip-tools
-          python -m piptools compile -q --upgrade --resolver=backtracking -o requirements/requirements-${{ matrix.os }}_py${{ matrix.python-version }}.txt pyproject.toml
-          python -m piptools compile -q --upgrade --resolver=backtracking --all-extras -o requirements/requirements-${{ matrix.os }}_py${{ matrix.python-version }}_extras.txt pyproject.toml
+          python -m piptools compile -q --upgrade --resolver=backtracking -o requirements/requirements-${{ matrix.os }}_py${{ matrix.python-version }}.txt setup.py
+          python -m piptools compile -q --upgrade --resolver=backtracking --all-extras -o requirements/requirements-${{ matrix.os }}_py${{ matrix.python-version }}_extras.txt setup.py
       - name: Detect changes
         id: changes
         shell: bash

requirements/requirements-macos-latest_py3.10.txt

@@ -0,0 +1,130 @@
+#
+# This file is autogenerated by pip-compile with Python 3.10
+# by the following command:
+#
+#    pip-compile --output-file=requirements/requirements-ubuntu-latest_py3.10.txt --resolver=backtracking setup.py
+#
+certifi==2023.5.7
+    # via requests
+charset-normalizer==3.1.0
+    # via requests
+contourpy==1.0.7
+    # via matplotlib
+cycler==0.11.0
+    # via matplotlib
+emmet-core==0.54.4
+    # via
+    #   mp-api
+    #   mp-api (setup.py)
+fonttools==4.39.3
+    # via matplotlib
+future==0.18.3
+    # via uncertainties
+idna==3.4
+    # via requests
+kiwisolver==1.4.4
+    # via matplotlib
+latexcodec==2.0.1
+    # via pybtex
+matplotlib==3.7.1
+    # via pymatgen
+monty==2023.5.8
+    # via
+    #   emmet-core
+    #   mp-api
+    #   mp-api (setup.py)
+    #   pymatgen
+mp-api==0.33.1
+    # via pymatgen
+mpmath==1.3.0
+    # via sympy
+msgpack==1.0.5
+    # via
+    #   mp-api
+    #   mp-api (setup.py)
+networkx==3.1
+    # via pymatgen
+numpy==1.24.3
+    # via
+    #   contourpy
+    #   matplotlib
+    #   pandas
+    #   pymatgen
+    #   scipy
+    #   spglib
+packaging==23.1
+    # via
+    #   matplotlib
+    #   plotly
+palettable==3.3.3
+    # via pymatgen
+pandas==2.0.1
+    # via pymatgen
+pillow==9.5.0
+    # via matplotlib
+plotly==5.14.1
+    # via pymatgen
+pybtex==0.24.0
+    # via
+    #   emmet-core
+    #   pymatgen
+pydantic==1.10.7
+    # via emmet-core
+pymatgen==2023.5.8
+    # via
+    #   emmet-core
+    #   mp-api
+    #   mp-api (setup.py)
+pyparsing==3.0.9
+    # via matplotlib
+python-dateutil==2.8.2
+    # via
+    #   matplotlib
+    #   pandas
+pytz==2023.3
+    # via pandas
+pyyaml==6.0
+    # via pybtex
+requests==2.30.0
+    # via
+    #   mp-api
+    #   mp-api (setup.py)
+    #   pymatgen
+ruamel-yaml==0.17.26
+    # via pymatgen
+ruamel-yaml-clib==0.2.7
+    # via ruamel-yaml
+scipy==1.10.1
+    # via pymatgen
+six==1.16.0
+    # via
+    #   latexcodec
+    #   pybtex
+    #   python-dateutil
+spglib==2.0.2
+    # via
+    #   emmet-core
+    #   pymatgen
+sympy==1.11.1
+    # via pymatgen
+tabulate==0.9.0
+    # via pymatgen
+tenacity==8.2.2
+    # via plotly
+tqdm==4.65.0
+    # via pymatgen
+typing-extensions==4.5.0
+    # via
+    #   emmet-core
+    #   mp-api
+    #   mp-api (setup.py)
+    #   pydantic
+tzdata==2023.3
+    # via pandas
+uncertainties==3.1.7
+    # via pymatgen
+urllib3==2.0.2
+    # via requests
+
+# The following packages are considered to be unsafe in a requirements file:
+# setuptools

requirements/requirements-macos-latest_py3.8.txt

@@ -0,0 +1,130 @@
+#
+# This file is autogenerated by pip-compile with Python 3.10
+# by the following command:
+#
+#    pip-compile --output-file=requirements/requirements-ubuntu-latest_py3.10.txt --resolver=backtracking setup.py
+#
+certifi==2023.5.7
+    # via requests
+charset-normalizer==3.1.0
+    # via requests
+contourpy==1.0.7
+    # via matplotlib
+cycler==0.11.0
+    # via matplotlib
+emmet-core==0.54.4
+    # via
+    #   mp-api
+    #   mp-api (setup.py)
+fonttools==4.39.3
+    # via matplotlib
+future==0.18.3
+    # via uncertainties
+idna==3.4
+    # via requests
+kiwisolver==1.4.4
+    # via matplotlib
+latexcodec==2.0.1
+    # via pybtex
+matplotlib==3.7.1
+    # via pymatgen
+monty==2023.5.8
+    # via
+    #   emmet-core
+    #   mp-api
+    #   mp-api (setup.py)
+    #   pymatgen
+mp-api==0.33.1
+    # via pymatgen
+mpmath==1.3.0
+    # via sympy
+msgpack==1.0.5
+    # via
+    #   mp-api
+    #   mp-api (setup.py)
+networkx==3.1
+    # via pymatgen
+numpy==1.24.3
+    # via
+    #   contourpy
+    #   matplotlib
+    #   pandas
+    #   pymatgen
+    #   scipy
+    #   spglib
+packaging==23.1
+    # via
+    #   matplotlib
+    #   plotly
+palettable==3.3.3
+    # via pymatgen
+pandas==2.0.1
+    # via pymatgen
+pillow==9.5.0
+    # via matplotlib
+plotly==5.14.1
+    # via pymatgen
+pybtex==0.24.0
+    # via
+    #   emmet-core
+    #   pymatgen
+pydantic==1.10.7
+    # via emmet-core
+pymatgen==2023.5.8
+    # via
+    #   emmet-core
+    #   mp-api
+    #   mp-api (setup.py)
+pyparsing==3.0.9
+    # via matplotlib
+python-dateutil==2.8.2
+    # via
+    #   matplotlib
+    #   pandas
+pytz==2023.3
+    # via pandas
+pyyaml==6.0
+    # via pybtex
+requests==2.30.0
+    # via
+    #   mp-api
+    #   mp-api (setup.py)
+    #   pymatgen
+ruamel-yaml==0.17.26
+    # via pymatgen
+ruamel-yaml-clib==0.2.7
+    # via ruamel-yaml
+scipy==1.10.1
+    # via pymatgen
+six==1.16.0
+    # via
+    #   latexcodec
+    #   pybtex
+    #   python-dateutil
+spglib==2.0.2
+    # via
+    #   emmet-core
+    #   pymatgen
+sympy==1.11.1
+    # via pymatgen
+tabulate==0.9.0
+    # via pymatgen
+tenacity==8.2.2
+    # via plotly
+tqdm==4.65.0
+    # via pymatgen
+typing-extensions==4.5.0
+    # via
+    #   emmet-core
+    #   mp-api
+    #   mp-api (setup.py)
+    #   pydantic
+tzdata==2023.3
+    # via pandas
+uncertainties==3.1.7
+    # via pymatgen
+urllib3==2.0.2
+    # via requests
+
+# The following packages are considered to be unsafe in a requirements file:
+# setuptools