wip #58 adding requirements.txt to save dependencies

requirements.txt

@@ -0,0 +1,90 @@
+alabaster==0.7.16
+ase==3.22.1
+Babel==2.14.0
+bleach==6.1.0
+bokeh==3.3.4
+certifi==2024.2.2
+cffi==1.16.0
+charset-normalizer==3.3.2
+colorcet==3.0.1
+contourpy==1.2.0
+coverage==7.4.3
+cycler==0.12.1
+dill==0.3.8
+dnspython==2.6.1
+docutils==0.20.1
+exceptiongroup==1.2.0
+fonttools==4.49.0
+holoviews==1.18.3
+hvplot==0.9.2
+idna==3.6
+imagesize==1.4.1
+iniconfig==2.0.0
+Jinja2==3.1.3
+kiwisolver==1.4.5
+linkify-it-py==2.0.3
+Markdown==3.5.2
+markdown-it-py==3.0.0
+MarkupSafe==2.1.5
+matplotlib==3.8.3
+MCHammer==1.0.4
+mdit-py-plugins==0.4.0
+mdurl==0.1.2
+multiprocess==0.70.16
+networkx==3.2.1
+numpy==1.26.4
+openbabel-wheel==3.1.1.19
+packaging==23.2
+pandas==2.2.1
+panel==1.3.8
+panel-chemistry==0.2.2
+param==2.0.2
+pathos==0.3.2
+pillow==10.2.0
+pluggy==1.4.0
+pox==0.3.4
+ppft==1.7.6.8
+-e git+https://github.com/ZimmermanGroup/py-conformational-sampling@d82c939efc84b0a48e5861cee36d0d9cc320b2d2#egg=py_conformational_sampling
+pycparser==2.21
+pyct==0.5.0
+Pygments==2.17.2
+pyGSM @ git+https://github.com/ZimmermanGroup/pyGSM.git@3b920bb11953f49673d3a2e87ee474b6315a0b4c
+pymongo==4.6.2
+pyparsing==3.1.1
+pytest==8.0.2
+pytest-cov==4.1.0
+python-dateutil==2.8.2
+pytz==2024.1
+pyviz_comms==3.0.1
+PyYAML==6.0.1
+rdkit==2023.9.5
+rdkit-pypi==2022.9.5
+requests==2.31.0
+scipy==1.12.0
+seaborn==0.13.2
+six==1.16.0
+snowballstemmer==2.2.0
+Sphinx==7.2.6
+sphinx-rtd-theme==2.0.0
+sphinxcontrib-applehelp==1.0.8
+sphinxcontrib-devhelp==1.0.6
+sphinxcontrib-htmlhelp==2.0.5
+sphinxcontrib-jquery==4.1
+sphinxcontrib-jsmath==1.0.1
+sphinxcontrib-qthelp==1.0.7
+sphinxcontrib-serializinghtml==1.1.10
+SpinDry==0.0.91
+stk==2022.6.17.0
+stko==0.0.40
+tomli==2.0.1
+tornado==6.4
+tqdm==4.66.2
+typing_extensions==4.10.0
+tzdata==2024.1
+uc-micro-py==1.0.3
+urllib3==2.2.1
+vabene==0.0.5
+webencodings==0.5.1
+xtb==22.1
+xyzservices==2023.10.1
+## The following requirements were added by pip freeze: