start of MolSSI lesson

.editorconfig

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+root = true
+
+[*]
+charset = utf-8
+insert_final_newline = true
+trim_trailing_whitespace = true
+
+[*.md]
+indent_size = 2
+indent_style = space
+max_line_length = 100  # Please keep this in sync with bin/lesson_check.py!
+
+[*.r]
+max_line_length = 80
+
+[*.py]
+indent_size = 4
+indent_style = space
+max_line_length = 79
+
+[*.sh]
+end_of_line = lf
+
+[Makefile]
+indent_style = tab

.github/ISSUE_TEMPLATE.md

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+Please delete the text below before submitting your contribution. 
+
+---
+
+Thanks for contributing! If this contribution is for instructor training, please send an email to [email protected] with a link to this contribution so we can record your progress. You’ve completed your contribution step for instructor checkout just by submitting this contribution.  
+
+If this issue is about a specific episode within a lesson, please provide its link or filename.
+
+Please keep in mind that lesson maintainers are volunteers and it may be some time before they can respond to your contribution. Although not all contributions can be incorporated into the lesson materials, we appreciate your time and effort to improve the curriculum.  If you have any questions about the lesson maintenance process or would like to volunteer your time as a contribution reviewer, please contact Kate Hertweck ([email protected]).  
+
+---

.github/PULL_REQUEST_TEMPLATE.md

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+Please delete the text below before submitting your contribution. 
+
+---
+
+Thanks for contributing! If this contribution is for instructor training, please send an email to [email protected] with a link to this contribution so we can record your progress. You’ve completed your contribution step for instructor checkout just by submitting this contribution.  
+
+Please keep in mind that lesson maintainers are volunteers and it may be some time before they can respond to your contribution. Although not all contributions can be incorporated into the lesson materials, we appreciate your time and effort to improve the curriculum.  If you have any questions about the lesson maintenance process or would like to volunteer your time as a contribution reviewer, please contact Kate Hertweck ([email protected]).  
+
+---

.gitignore

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+*.pyc
+*~
+.DS_Store
+.ipynb_checkpoints
+.sass-cache
+__pycache__
+_site
+.Rproj.user
+.Rhistory
+.RData
+

.travis.yml

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+# dist: trusty  # Ubuntu 14.04
+language: python
+python: 3.7
+branches:
+  only:
+  - gh-pages
+  - /.*/
+before_install:
+  - sudo apt-key adv --keyserver keyserver.ubuntu.com --recv-keys E084DAB9
+  - echo "deb https://cran.rstudio.com/bin/linux/ubuntu trusty/" | sudo tee -a /etc/apt/sources.list
+  - sudo apt-get update -y
+  - sudo apt-get install -y r-base
+  - sudo Rscript -e "install.packages('knitr', repos = 'https://', dependencies = TRUE)"
+  - sudo Rscript -e "install.packages('stringr', repos = 'https://cran.rstudio.com', dependencies = TRUE)"
+  - sudo Rscript -e "install.packages('checkpoint', repos = 'https://cran.rstudio.com', dependencies = TRUE)"
+  - sudo Rscript -e "install.packages('ggplot2', repos = 'https://cran.rstudio.com', dependencies = TRUE)"
+  - rvm default
+  - gem install json kramdown jekyll
+install:
+  - pip install pyyaml
+script:
+  - make lesson-check-all
+  - make --always-make site

AUTHORS

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+FIXME: list authors' names and email addresses.

CITATION

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+FIXME: describe how to cite this lesson.

CODE_OF_CONDUCT.md

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+---
+layout: page
+title: "Contributor Code of Conduct"
+---
+As contributors and maintainers of this project,
+we pledge to follow the [Carpentry Code of Conduct][coc].
+
+Instances of abusive, harassing, or otherwise unacceptable behavior
+may be reported by following our [reporting guidelines][coc-reporting].
+
+{% include links.md %}

CONTRIBUTING.md

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+# Contributing
+
+[The Carpentries][c-site] ([Software Carpentry][swc-site], [Data Carpentry][dc-site], and [Library Carpentry][lc-site]) are open source projects,
+and we welcome contributions of all kinds:
+new lessons,
+fixes to existing material,
+bug reports,
+and reviews of proposed changes are all welcome.
+
+## Contributor Agreement
+
+By contributing,
+you agree that we may redistribute your work under [our license](LICENSE.md).
+In exchange,
+we will address your issues and/or assess your change proposal as promptly as we can,
+and help you become a member of our community.
+Everyone involved in [The Carpentries][c-site]
+agrees to abide by our [code of conduct](CODE_OF_CONDUCT.md).
+
+## How to Contribute
+
+The easiest way to get started is to file an issue
+to tell us about a spelling mistake,
+some awkward wording,
+or a factual error.
+This is a good way to introduce yourself
+and to meet some of our community members.
+
+1.  If you do not have a [GitHub][github] account,
+    you can [send us comments by email][email].
+    However,
+    we will be able to respond more quickly if you use one of the other methods described below.
+
+2.  If you have a [GitHub][github] account,
+    or are willing to [create one][github-join],
+    but do not know how to use Git,
+    you can report problems or suggest improvements by [creating an issue][issues].
+    This allows us to assign the item to someone
+    and to respond to it in a threaded discussion.
+
+3.  If you are comfortable with Git,
+    and would like to add or change material,
+    you can submit a pull request (PR).
+    Instructions for doing this are [included below](#using-github).
+
+## Where to Contribute
+
+1.  If you wish to change this lesson,
+    please work in <https://github.com/swcarpentry/FIXME>,
+    which can be viewed at <https://swcarpentry.github.io/FIXME>.
+
+2.  If you wish to change the example lesson,
+    please work in <https://github.com/carpentries/lesson-example>,
+    which documents the format of our lessons
+    and can be viewed at <https://carpentries.github.io/lesson-example>.
+
+3.  If you wish to change the template used for workshop websites,
+    please work in <https://github.com/carpentries/workshop-template>.
+    The home page of that repository explains how to set up workshop websites,
+    while the extra pages in <https://carpentries.github.io/workshop-template>
+    provide more background on our design choices.
+
+4.  If you wish to change CSS style files, tools,
+    or HTML boilerplate for lessons or workshops stored in `_includes` or `_layouts`,
+    please work in <https://github.com/carpentries/styles>.
+
+## What to Contribute
+
+There are many ways to contribute,
+from writing new exercises and improving existing ones
+to updating or filling in the documentation
+and submitting [bug reports][issues]
+about things that don't work, aren't clear, or are missing.
+If you are looking for ideas, please see the 'Issues' tab for
+a list of issues associated with this repository,
+or you may also look at the issues for [Data Carpentry][dc-issues], 
+[Software Carpentry][swc-issues], and [Library Carpentry][lc-issues] projects.
+
+Comments on issues and reviews of pull requests are just as welcome:
+we are smarter together than we are on our own.
+Reviews from novices and newcomers are particularly valuable:
+it's easy for people who have been using these lessons for a while
+to forget how impenetrable some of this material can be,
+so fresh eyes are always welcome.
+
+## What *Not* to Contribute
+
+Our lessons already contain more material than we can cover in a typical workshop,
+so we are usually *not* looking for more concepts or tools to add to them.
+As a rule,
+if you want to introduce a new idea,
+you must (a) estimate how long it will take to teach
+and (b) explain what you would take out to make room for it.
+The first encourages contributors to be honest about requirements;
+the second, to think hard about priorities.
+
+We are also not looking for exercises or other material that only run on one platform.
+Our workshops typically contain a mixture of Windows, macOS, and Linux users;
+in order to be usable,
+our lessons must run equally well on all three.
+
+## Using GitHub
+
+If you choose to contribute via GitHub, you may want to look at
+[How to Contribute to an Open Source Project on GitHub][how-contribute].
+To manage changes, we follow [GitHub flow][github-flow].
+Each lesson has two maintainers who review issues and pull requests or encourage others to do so.
+The maintainers are community volunteers and have final say over what gets merged into the lesson.
+To use the web interface for contributing to a lesson:
+
+1.  Fork the originating repository to your GitHub profile.
+2.  Within your version of the forked repository, move to the `gh-pages` branch and
+create a new branch for each significant change being made.
+3.  Navigate to the file(s) you wish to change within the new branches and make revisions as required.
+4.  Commit all changed files within the appropriate branches.
+5.  Create individual pull requests from each of your changed branches
+to the `gh-pages` branch within the originating repository.
+6.  If you receive feedback, make changes using your issue-specific branches of the forked
+repository and the pull requests will update automatically.
+7.  Repeat as needed until all feedback has been addressed.
+
+When starting work, please make sure your clone of the originating `gh-pages` branch is up-to-date
+before creating your own revision-specific branch(es) from there.
+Additionally, please only work from your newly-created branch(es) and *not*
+your clone of the originating `gh-pages` branch.
+Lastly, published copies of all the lessons are available in the `gh-pages` branch of the originating
+repository for reference while revising.
+
+## Other Resources
+
+General discussion of [Software Carpentry][swc-site] and [Data Carpentry][dc-site]
+happens on the [discussion mailing list][discuss-list],
+which everyone is welcome to join.
+You can also [reach us by email][email].
+
+[email]: mailto:[email protected]
+[dc-issues]: https://github.com/issues?q=user%3Adatacarpentry
+[dc-lessons]: http://datacarpentry.org/lessons/
+[dc-site]: http://datacarpentry.org/
+[discuss-list]: http://lists.software-carpentry.org/listinfo/discuss
+[github]: https://github.com
+[github-flow]: https://guides.github.com/introduction/flow/
+[github-join]: https://github.com/join
+[how-contribute]: https://egghead.io/series/how-to-contribute-to-an-open-source-project-on-github
+[issues]: https://guides.github.com/features/issues/
+[swc-issues]: https://github.com/issues?q=user%3Aswcarpentry
+[swc-lessons]: https://software-carpentry.org/lessons/
+[swc-site]: https://software-carpentry.org/
+[c-site]: https://carpentries.org/
+[lc-site]: https://librarycarpentry.org/
+[lc-issues]: https://github.com/issues?q=user%3Alibrarycarpentry

LICENSE.md

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+---
+layout: page
+title: "Licenses"
+root: .
+---
+## Instructional Material
+
+All Software Carpentry, Data Carpentry, and Library Carpentry instructional material is
+made available under the [Creative Commons Attribution
+license][cc-by-human]. The following is a human-readable summary of
+(and not a substitute for) the [full legal text of the CC BY 4.0
+license][cc-by-legal].
+
+You are free:
+
+* to **Share**---copy and redistribute the material in any medium or format
+* to **Adapt**---remix, transform, and build upon the material
+
+for any purpose, even commercially.
+
+The licensor cannot revoke these freedoms as long as you follow the
+license terms.
+
+Under the following terms:
+
+* **Attribution**---You must give appropriate credit (mentioning that
+  your work is derived from work that is Copyright © Software
+  Carpentry and, where practical, linking to
+  http://software-carpentry.org/), provide a [link to the
+  license][cc-by-human], and indicate if changes were made. You may do
+  so in any reasonable manner, but not in any way that suggests the
+  licensor endorses you or your use.
+
+**No additional restrictions**---You may not apply legal terms or
+technological measures that legally restrict others from doing
+anything the license permits.  With the understanding that:
+
+Notices:
+
+* You do not have to comply with the license for elements of the
+  material in the public domain or where your use is permitted by an
+  applicable exception or limitation.
+* No warranties are given. The license may not give you all of the
+  permissions necessary for your intended use. For example, other
+  rights such as publicity, privacy, or moral rights may limit how you
+  use the material.
+
+## Software
+
+Except where otherwise noted, the example programs and other software
+provided by Software Carpentry and Data Carpentry are made available under the
+[OSI][osi]-approved
+[MIT license][mit-license].
+
+Permission is hereby granted, free of charge, to any person obtaining
+a copy of this software and associated documentation files (the
+"Software"), to deal in the Software without restriction, including
+without limitation the rights to use, copy, modify, merge, publish,
+distribute, sublicense, and/or sell copies of the Software, and to
+permit persons to whom the Software is furnished to do so, subject to
+the following conditions:
+
+The above copyright notice and this permission notice shall be
+included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
+EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
+MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND
+NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE
+LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION
+OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
+WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+
+## Trademark
+
+"Software Carpentry" and "Data Carpentry" and their respective logos
+are registered trademarks of [Community Initiatives][CI].
+
+[cc-by-human]: https://creativecommons.org/licenses/by/4.0/
+[cc-by-legal]: https://creativecommons.org/licenses/by/4.0/legalcode
+[mit-license]: https://opensource.org/licenses/mit-license.html
+[ci]: http://communityin.org/
+[osi]: https://opensource.org