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Merge branch 'release-0.5.2'
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‎.gitignore‎

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*.pyc
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.pytest_cache/
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.ipynb_checkpoints
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env
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venv
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env/
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venv/
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eggs/
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.eggs/
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*.egg-info/

‎CHANGELOG.rst‎

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API is stable.
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The package is available on PyPI (and perhaps conda).
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0.5.2 - 2021-07-21 (beta release)
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---------------------------------
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Changed
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^^^^^^^
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* Requirement for the `sparse` library capped at v0.10.0.
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Version 0.11.0+ results in numba errors.
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See `sparse issue #499 <https://github.com/pydata/sparse/issues/499>`_.
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0.5.1 - 2020-05-10 (beta release)
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---------------------------------
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Fixed

‎LICENSE‎

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MIT License
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Copyright (c) 2020 Geoffrey M. Sametz
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Copyright (c) 2021 Geoffrey M. Sametz
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Permission is hereby granted, free of charge, to any person obtaining a copy
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of this software and associated documentation files (the "Software"), to deal

‎README.rst‎

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`Documentation on Read the Docs <https://nmrsim.readthedocs.io/>`_
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nmrsim (version 0.5.1 beta)
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nmrsim (version 0.5.2 beta)
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============================
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**nmrsim** is a Python library for the simulation of solution-state nuclear magnetic resonance (NMR) spectra.

‎dev_notes/TODO.txt‎

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Make sure your versioning scheme will agree with the Python standard and not
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necessarily SemVer.
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Consolidate Jupyter notebooks to only one spot (docs subfolder), and change
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binder tag in README to navigate directly there.

‎dev_notes/conda/README.md‎

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This folder will store conda environment.yml files tagged with nmrsim version numbers.
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This is to support determining `nmrsom`'s allowed version ranges for its requirements.
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Reminder: your current conda environment can be saved to an `environment.yml` file using:
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```
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conda env export > environment.yml
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```
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and a new conda environment can be created from an `environment.yml` file using:
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```
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conda env create -f environment.yml
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```
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Note that these were made using a developer instal (`-e` option) of nmrsim.
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For a non-dev environment, replace the nmrsim version in the .yml with the version in the fileneme.

‎dev_notes/conda/environment_nmrsim_v0_5_1.yml‎

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name: nmrsim
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channels:
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- conda-forge
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- defaults
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dependencies:
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- backcall=0.1.0=py37_0
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- blas=1.0=mkl
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- bokeh=1.4.0=py37_0
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- ca-certificates=2019.11.28=hecc5488_0
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- certifi=2019.11.28=py37_0
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- decorator=4.4.1=py_0
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- filelock=3.0.10=py_0
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- freetype=2.9.1=hb4e5f40_0
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- importlib_metadata=0.23=py37_0
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- inflect=4.0.0=py37_1
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- intel-openmp=2019.4=233
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- ipython_genutils=0.2.0=py37_0
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- jaraco.itertools=5.0.0=py_0
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- jinja2=2.10.3=py_0
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- jpeg=9b=he5867d9_2
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- jupyter_client=5.3.4=py37_0
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- jupyter_core=4.6.1=py37_0
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- libcxx=4.0.1=hcfea43d_1
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- libcxxabi=4.0.1=hcfea43d_1
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- libedit=3.1.20181209=hb402a30_0
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- libffi=3.2.1=h475c297_4
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- libgfortran=3.0.1=h93005f0_2
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- libpng=1.6.37=ha441bb4_0
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- libsodium=1.0.16=h3efe00b_0
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- libtiff=4.1.0=hcb84e12_0
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- markupsafe=1.1.1=py37h1de35cc_0
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- mkl=2019.4=233
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- mkl-service=2.3.0=py37hfbe908c_0
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- mkl_fft=1.0.15=py37h5e564d8_0
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- mkl_random=1.1.0=py37ha771720_0
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- ncurses=6.1=h0a44026_1
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- numpy-base=1.18.1=py37h6575580_1
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- olefile=0.46=py37_0
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- openssl=1.1.1d=h0b31af3_0
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- pillow=7.0.0=py37h4655f20_0
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- pip=19.3.1=py37_0
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- prompt_toolkit=3.0.3=py_0
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- python=3.7.5=h359304d_0
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- python-dateutil=2.8.1=py_0
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- pyyaml=5.2=py37h1de35cc_0
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- readline=7.0=h1de35cc_5
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- setuptools=41.6.0=py37_0
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- sqlite=3.30.1=ha441bb4_0
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- tk=8.6.8=ha441bb4_0
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- toml=0.10.0=py_0
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- tornado=6.0.3=py37h1de35cc_0
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- tox=3.14.3=py_0
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- traitlets=4.3.3=py37_0
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- virtualenv=16.7.5=py_0
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- wheel=0.33.6=py37_0
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- xz=5.2.4=h1de35cc_4
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- yaml=0.1.7=hc338f04_2
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- zeromq=4.3.1=h0a44026_3
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- zlib=1.2.11=h1de35cc_3
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- zstd=1.3.7=h5bba6e5_0
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- pip:
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- alabaster==0.7.12
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- appnope==0.1.0
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- atomicwrites==1.3.0
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- attrs==19.3.0
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- babel==2.7.0
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- bleach==3.1.0
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- chardet==3.0.4
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- cycler==0.10.0
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- defusedxml==0.6.0
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- docutils==0.15.2
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- entrypoints==0.3
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- flake8==3.7.9
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- idna==2.8
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- imagesize==1.1.0
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- ipykernel==5.1.3
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- ipython==7.9.0
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- ipython-genutils==0.2.0
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- ipywidgets==7.5.1
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- jedi==0.15.1
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- jsonschema==3.1.1
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- jupyter==1.0.0
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- jupyter-console==6.0.0
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- kiwisolver==1.1.0
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- llvmlite==0.30.0
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- matplotlib==3.1.1
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- mccabe==0.6.1
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- mistune==0.8.4
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- more-itertools==7.2.0
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- nbconvert==5.6.1
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- nbformat==4.4.0
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- nbsphinx==0.4.3
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- notebook==6.0.2
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- numba==0.46.0
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- numpy==1.17.4
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- packaging==19.2
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- pandocfilters==1.4.2
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- parso==0.5.1
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- pexpect==4.7.0
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- pickleshare==0.7.5
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- plotly==4.3.0
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- pluggy==0.13.0
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- pockets==0.9.1
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- prometheus-client==0.7.1
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- prompt-toolkit==2.0.10
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- ptyprocess==0.6.0
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- py==1.8.0
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- pycodestyle==2.5.0
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- pyfakefs==3.6.1
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- pyflakes==2.1.1
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- pygments==2.4.2
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- pyparsing==2.4.5
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- pyrsistent==0.15.5
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- pytest==5.2.4
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- pytz==2019.3
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- pyzmq==18.1.1
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- qtconsole==4.6.0
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- requests==2.22.0
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- retrying==1.3.3
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- scipy==1.3.2
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- send2trash==1.5.0
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- six==1.13.0
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- snowballstemmer==2.0.0
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- sparse==0.8.0
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- sphinx==2.2.1
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- sphinx-rtd-theme==0.4.3
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- sphinxcontrib-applehelp==1.0.1
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- sphinxcontrib-devhelp==1.0.1
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- sphinxcontrib-htmlhelp==1.0.2
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- sphinxcontrib-jsmath==1.0.1
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- sphinxcontrib-napoleon==0.7
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- sphinxcontrib-qthelp==1.0.2
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- sphinxcontrib-serializinghtml==1.1.3
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- terminado==0.8.3
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- testpath==0.4.4
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- tox-pyenv==1.1.0
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- urllib3==1.25.7
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- wcwidth==0.1.7
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- webencodings==0.5.1
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- widgetsnbextension==3.5.1
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- zipp==0.6.0
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prefix: /Users/geoffreysametz/.conda/envs/nmrsim

‎dev_notes/documentation.txt‎

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semantic line breaks: https://sembr.org/
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semantic line breaks: https://sembr.org/
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automatic builds failing to "no such kernel named...": add ipykernel to doc
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requirements.txt:
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https://nbsphinx.readthedocs.io/en/0.8.6/installation.html

‎dev_notes/version_locations.txt‎

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CHANGELOG.rst a.b.c
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README.rst version 0.2.0 alpha
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setup.py version="0.2.0"
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binder:
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environment.yml (update after the new version is on PyPI)
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docs:
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source
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conf.py release='0.2.0-alpha'; version = '0.2'

‎docs/requirements.txt‎

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ipykernel
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nbsphinx
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sphinx
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sphinx_rtd_theme

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