Updated requirements.txt files

requirements_full.txt

@@ -1,64 +1,188 @@
+#
+# This file is autogenerated by pip-compile with Python 3.11
+# by the following command:
+#
+#    pip-compile --output-file=requirements_full.txt pyproject.toml
+#
 biopython==1.81
+    # via mdanalysis
 certifi==2023.7.22
+    # via requests
 charset-normalizer==3.2.0
+    # via requests
 contourpy==1.1.0
+    # via matplotlib
 cycler==0.11.0
-docopt==0.6.2
+    # via matplotlib
 emmet-core==0.68.0
+    # via mp-api
 fasteners==0.18
+    # via mdanalysis
 fonttools==4.42.1
+    # via matplotlib
 future==0.18.3
-GEMDAT @ file:///home/runner/work/GEMDAT/GEMDAT
-GridDataFormats==1.0.1
+    # via uncertainties
+griddataformats==1.0.1
+    # via mdanalysis
 idna==3.4
+    # via requests
 imageio==2.31.3
+    # via scikit-image
 joblib==1.3.2
+    # via
+    #   mdanalysis
+    #   pymatgen
 kiwisolver==1.4.5
+    # via matplotlib
 latexcodec==2.0.1
-lazy_loader==0.3
+    # via pybtex
+lazy-loader==0.3
+    # via scikit-image
 markdown-it-py==3.0.0
+    # via rich
 matplotlib==3.7.3
-MDAnalysis==2.6.1
+    # via
+    #   GEMDAT (pyproject.toml)
+    #   mdanalysis
+    #   pymatgen
+mdanalysis==2.6.1
+    # via GEMDAT (pyproject.toml)
 mdurl==0.1.2
+    # via markdown-it-py
 mmtf-python==1.1.3
+    # via mdanalysis
 monty==2023.9.5
+    # via
+    #   emmet-core
+    #   mp-api
+    #   pymatgen
 mp-api==0.36.1
+    # via pymatgen
 mpmath==1.3.0
+    # via sympy
 mrcfile==1.4.3
+    # via griddataformats
 msgpack==1.0.5
+    # via
+    #   mmtf-python
+    #   mp-api
 networkx==3.1
+    # via
+    #   mdanalysis
+    #   pymatgen
+    #   scikit-image
 numpy==1.25.2
+    # via
+    #   GEMDAT (pyproject.toml)
+    #   biopython
+    #   contourpy
+    #   griddataformats
+    #   imageio
+    #   matplotlib
+    #   mdanalysis
+    #   mrcfile
+    #   pandas
+    #   pymatgen
+    #   pywavelets
+    #   scikit-image
+    #   scipy
+    #   spglib
+    #   tifffile
 packaging==23.1
+    # via
+    #   matplotlib
+    #   mdanalysis
+    #   plotly
+    #   scikit-image
 palettable==3.3.3
+    # via pymatgen
 pandas==2.1.0
-Pillow==10.0.0
-pipreqs==0.4.13
+    # via pymatgen
+pillow==10.0.0
+    # via
+    #   imageio
+    #   matplotlib
+    #   scikit-image
 plotly==5.16.1
+    # via pymatgen
 pybtex==0.24.0
+    # via
+    #   emmet-core
+    #   pymatgen
 pydantic==1.10.12
-Pygments==2.16.1
+    # via emmet-core
+pygments==2.16.1
+    # via rich
 pymatgen==2023.9.10
+    # via
+    #   GEMDAT (pyproject.toml)
+    #   emmet-core
+    #   mp-api
 pyparsing==3.1.1
+    # via matplotlib
 python-dateutil==2.8.2
+    # via
+    #   matplotlib
+    #   pandas
 pytz==2023.3.post1
-PyWavelets==1.4.1
-PyYAML==6.0.1
+    # via pandas
+pywavelets==1.4.1
+    # via scikit-image
+pyyaml==6.0.1
+    # via pybtex
 requests==2.31.0
+    # via
+    #   mp-api
+    #   pymatgen
 rich==13.5.2
-ruamel.yaml==0.17.32
-ruamel.yaml.clib==0.2.7
+    # via GEMDAT (pyproject.toml)
+ruamel-yaml==0.17.32
+    # via pymatgen
+ruamel-yaml-clib==0.2.7
+    # via ruamel-yaml
 scikit-image==0.21.0
+    # via GEMDAT (pyproject.toml)
 scipy==1.11.2
+    # via
+    #   GEMDAT (pyproject.toml)
+    #   griddataformats
+    #   mdanalysis
+    #   pymatgen
+    #   scikit-image
 six==1.16.0
+    # via
+    #   latexcodec
+    #   pybtex
+    #   python-dateutil
 spglib==2.1.0
+    # via
+    #   emmet-core
+    #   pymatgen
 sympy==1.12
+    # via pymatgen
 tabulate==0.9.0
+    # via pymatgen
 tenacity==8.2.3
+    # via plotly
 threadpoolctl==3.2.0
+    # via mdanalysis
 tifffile==2023.8.30
+    # via scikit-image
 tqdm==4.66.1
-typing_extensions==4.7.1
+    # via
+    #   mdanalysis
+    #   pymatgen
+typing-extensions==4.7.1
+    # via
+    #   emmet-core
+    #   mp-api
+    #   pydantic
 tzdata==2023.3
+    # via pandas
 uncertainties==3.1.7
+    # via pymatgen
 urllib3==2.0.4
-yarg==0.1.9
+    # via requests
+
+# The following packages are considered to be unsafe in a requirements file:
+# setuptools