domhmm 1.1.0__tar.gz

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Files changed (49) hide show
  1. domhmm-1.1.0/AUTHORS.md +25 -0
  2. domhmm-1.1.0/CHANGELOG.md +37 -0
  3. domhmm-1.1.0/CODE_OF_CONDUCT.md +136 -0
  4. domhmm-1.1.0/LICENSE +339 -0
  5. domhmm-1.1.0/MANIFEST.in +7 -0
  6. domhmm-1.1.0/PKG-INFO +556 -0
  7. domhmm-1.1.0/README.md +190 -0
  8. domhmm-1.1.0/domhmm/__init__.py +17 -0
  9. domhmm-1.1.0/domhmm/_version.py +21 -0
  10. domhmm-1.1.0/domhmm/analysis/__init__.py +2 -0
  11. domhmm-1.1.0/domhmm/analysis/base.py +540 -0
  12. domhmm-1.1.0/domhmm/analysis/domhmm.py +1355 -0
  13. domhmm-1.1.0/domhmm/data/DOPC_CG_TPR.tpr +0 -0
  14. domhmm-1.1.0/domhmm/data/DOPC_CG_XTC.xtc +0 -0
  15. domhmm-1.1.0/domhmm/data/README.md +17 -0
  16. domhmm-1.1.0/domhmm/data/__init__.py +0 -0
  17. domhmm-1.1.0/domhmm/data/dspc_chol.gro +152263 -0
  18. domhmm-1.1.0/domhmm/data/files.py +23 -0
  19. domhmm-1.1.0/domhmm/data/mda.txt +45 -0
  20. domhmm-1.1.0/domhmm/tests/__init__.py +0 -0
  21. domhmm-1.1.0/domhmm/tests/analysis/__init__.py +0 -0
  22. domhmm-1.1.0/domhmm/tests/analysis/test_domhmm.py +63 -0
  23. domhmm-1.1.0/domhmm/tests/conftest.py +20 -0
  24. domhmm-1.1.0/domhmm/tests/data/.md_center_mol_last2mus.xtc_offsets.lock +0 -0
  25. domhmm-1.1.0/domhmm/tests/data/.md_center_mol_last2mus.xtc_offsets.npz +0 -0
  26. domhmm-1.1.0/domhmm/tests/data/first_lower_apl.pickle +0 -0
  27. domhmm-1.1.0/domhmm/tests/data/first_lower_pbc_idx.pickle +0 -0
  28. domhmm-1.1.0/domhmm/tests/data/first_lower_vor.pickle +0 -0
  29. domhmm-1.1.0/domhmm/tests/data/first_lower_weight.pickle +0 -0
  30. domhmm-1.1.0/domhmm/tests/data/first_order_parameters.pickle +0 -0
  31. domhmm-1.1.0/domhmm/tests/data/first_upper_apl.pickle +0 -0
  32. domhmm-1.1.0/domhmm/tests/data/first_upper_pbc_idx.pickle +0 -0
  33. domhmm-1.1.0/domhmm/tests/data/first_upper_vor.pickle +0 -0
  34. domhmm-1.1.0/domhmm/tests/data/first_upper_weight.pickle +0 -0
  35. domhmm-1.1.0/domhmm/tests/data/md_center_mol_last2mus.xtc +0 -0
  36. domhmm-1.1.0/domhmm/tests/data/mem.tpr +0 -0
  37. domhmm-1.1.0/domhmm/tests/data/symmetric_hmm.pickle +0 -0
  38. domhmm-1.1.0/domhmm/tests/test_base.py +96 -0
  39. domhmm-1.1.0/domhmm/tests/test_domhmm.py +255 -0
  40. domhmm-1.1.0/domhmm/tests/utils.py +77 -0
  41. domhmm-1.1.0/domhmm.egg-info/PKG-INFO +556 -0
  42. domhmm-1.1.0/domhmm.egg-info/SOURCES.txt +48 -0
  43. domhmm-1.1.0/domhmm.egg-info/dependency_links.txt +1 -0
  44. domhmm-1.1.0/domhmm.egg-info/requires.txt +15 -0
  45. domhmm-1.1.0/domhmm.egg-info/top_level.txt +1 -0
  46. domhmm-1.1.0/pyproject.toml +64 -0
  47. domhmm-1.1.0/setup.cfg +48 -0
  48. domhmm-1.1.0/setup.py +77 -0
  49. domhmm-1.1.0/versioneer.py +2277 -0
@@ -0,0 +1,25 @@
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+ # Authors
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+
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+ DomHMM was created by Marius FW Trollmann and Yusuf Eren Tunç in 2024.
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+
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+
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+ All contributing authors are listed in this file below.
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+ The repository history at https://github.com/BioMemPhys-FAU/domhmm
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+ and the CHANGELOG show individual code contributions.
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+
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+ ## Chronological list of authors
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+
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+ <!--
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+ The rules for this file:
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+ * Authors are sorted chronologically, earliest to latest
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+ * Please format it each entry as "Preferred name <GitHub username>"
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+ * Your preferred name is whatever you wish to go by --
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+ it does *not* have to be your legal name!
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+ * Please start a new section for each new year
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+ * Don't ever delete anything
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+ -->
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+ **2024**
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+ - Yusuf Eren Tunç <@yusuferentunc>
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+
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+ **2023**
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+ - Marius FW Trollmann <@m-a-r-i-u-s>
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+ # Changelog
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+ All notable changes to this project will be documented in this file.
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+
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+ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
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+ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).
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+
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+ <!--
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+ The rules for this file:
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+ * entries are sorted newest-first.
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+ * summarize sets of changes - don't reproduce every git log comment here.
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+ * don't ever delete anything.
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+ * keep the format consistent:
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+ * do not use tabs but use spaces for formatting
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+ * 79 char width
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+ * YYYY-MM-DD date format (following ISO 8601)
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+ * accompany each entry with github issue/PR number (Issue #xyz)
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+ -->
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+
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+ ## [Unreleased]
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+
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+ ### Authors
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+ <!-- GitHub usernames of contributors to this release -->
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+
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+ ### Added
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+ <!-- New added features -->
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+
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+ ### Fixed
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+ <!-- Bug fixes -->
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+
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+ ### Changed
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+ <!-- Changes in existing functionality -->
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+
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+ ### Deprecated
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+ <!-- Soon-to-be removed features -->
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+
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+ ### Removed
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+ <!-- Removed features -->
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+ # Code of conduct
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+
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+ The domhmm *Code of Conduct* sets the rules for the behavior of
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+ every member in the domhmm community so that everyone can
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+ experience a welcoming, supportive, and productive environment that is
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+ free from harassment.
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+
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+ <!-- markdown-toc start - Don't edit this section. Run M-x markdown-toc-generate-toc again -->
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+ **Table of Contents**
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+
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+ - [Code of conduct](#code-of-conduct)
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+ - [Code of Conduct and Community Guidelines](#code-of-conduct-and-community-guidelines)
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+ - [Scope](#scope)
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+ - [Enforcement](#enforcement)
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+ - [Acknowledgment](#acknowledgment)
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+
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+ <!-- markdown-toc end -->
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+ ## Code of Conduct and Community Guidelines
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+
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+ domhmm is part of an engaged and respectful community made up of people from all
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+ over the world. Your involvement helps us to further our mission and to create
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+ an open platform that serves a broad range of communities, from research and
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+ education to industry and beyond. This diversity is one of our biggest
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+ strengths, but it can also lead to communication issues and conflicts.
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+ Therefore, we have a few ground rules we ask that our community members adhere
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+ to.
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+
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+ Fundamentally, we are committed to providing a productive,
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+ harassment-free environment for everyone. Rather than considering this
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+ code an exhaustive list of things that you can’t do, take it in the
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+ spirit it is intended - a guide to make it easier to enrich all of us
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+ and the communities in which we participate.
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+
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+ Importantly: as a member of our community, you are also a steward of these
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+ values. Not all problems need to be resolved via formal processes, and often a
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+ quick, friendly but clear word on an online forum or in person can help resolve
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+ a misunderstanding and de-escalate things.
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+
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+ By embracing the following principles, guidelines and actions to follow or
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+ avoid, you will help us make domhmm a welcoming and productive community.
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+
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+ 1. **Be friendly and patient**.
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+
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+ 2. **Be welcoming**. We strive to be a community that welcomes and supports
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+ people of all backgrounds and identities. This includes, but is not limited
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+ to, members of any race, ethnicity, culture, national origin, color,
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+ immigration status, social and economic class, educational level, sex, sexual
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+ orientation, gender identity and expression, age, physical appearance, family
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+ status, political belief, technological or professional choices, academic
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+ discipline, religion, mental ability, and physical ability.
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+
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+ 3. **Be considerate**. Your work will be used by other people, and you in turn
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+ will depend on the work of others. Any decision you take will affect users
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+ and colleagues, and you should take those consequences into account when
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+ making decisions. Remember that we're a world-wide community. You may be
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+ communicating with someone with a different primary language or cultural
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+ background.
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+
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+ 4. **Be respectful**. Not all of us will agree all the time, but disagreement is
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+ no excuse for poor behavior or poor manners. We might all experience some
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+ frustration now and then, but we cannot allow that frustration to turn into a
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+ personal attack. It’s important to remember that a community where people
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+ feel uncomfortable or threatened is not a productive one.
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+
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+ 5. **Be careful in the words that you choose**. Be kind to others. Do not insult
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+ or put down other community members. Harassment and other exclusionary
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+ behavior are not acceptable. This includes, but is not limited to:
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+ * threats or violent language directed against another person
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+ * discriminatory jokes and language
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+ * posting sexually explicit or violent material
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+ * posting (or threatening to post) other people's personally identifying
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+ information ("doxing")
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+ * personal insults, especially those using racist or sexist terms
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+ * unwelcome sexual attention
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+ * advocating for, or encouraging, any of the above behavior
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+ * repeated harassment of others. In general, if someone asks you to stop,
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+ then stop
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+
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+ 6. **Moderate your expectations**. Many in our community volunteer their time.
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+ They are probably not purposefully ignoring issues, refusing to engage in
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+ discussion, avoiding features, etc. but often just unavailable.
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+
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+ 7. **When we disagree, try to understand why**. Disagreements, both social and
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+ technical, happen all the time and domhmm is no exception. It is important
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+ that we resolve disagreements and differing views constructively. Remember
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+ that we’re different. The strength of domhmm comes from its varied community
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+ that includes people from a wide range of backgrounds. Different people have
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+ different perspectives on issues. Being unable to understand why someone
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+ holds a viewpoint doesn’t mean they’re wrong. Don’t forget that it is human
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+ to err and blaming each other doesn’t get us anywhere. Instead, focus on
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+ helping to resolve issues and learning from mistakes.
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+
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+ 8. **A simple apology can go a long way**. It can often de-escalate a situation,
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+ and telling someone that you are sorry is act of empathy that doesn’t
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+ automatically imply an admission of guilt.
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+
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+
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+ ## Scope
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+
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+ This Code of Conduct applies both within project spaces and in public spaces
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+ when an individual is representing the project or its community. Examples of
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+ representing a project or community include using an official project e-mail
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+ address, posting via an official social media account, or acting as an
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+ appointed representative at an online or offline event. Representation of a
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+ project may be further defined and clarified by project maintainers.
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+
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+ ## Enforcement
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+
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+ Instances of abusive, harassing, or otherwise unacceptable behavior may be
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+ reported by contacting the project team at 'marius.trollmann@fau.de'. The project team will
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+ review and investigate all complaints, and will respond in a way that it deems
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+ appropriate to the circumstances. The project team is obligated to maintain
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+ confidentiality with regard to the reporter of an incident. Further details of
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+ specific enforcement policies may be posted separately.
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+
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+ Project maintainers who do not follow or enforce the Code of Conduct in good
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+ faith may face temporary or permanent repercussions as determined by other
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+ members of the project's leadership.
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+
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+
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+ ## Acknowledgment
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+
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+ Original text was adapted from
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+ the
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+ [*Speak Up!*](http://web.archive.org/web/20141109123859/http://speakup.io/coc.html),
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+ [*Django*](https://www.djangoproject.com/conduct),
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+ [*Contributor Covenant*](http://contributor-covenant.org/),
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+ [*Jupyter*](https://github.com/jupyter/governance/blob/master/conduct/code_of_conduct.md),
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+ [*MolSSI*](https://github.com/MolSSI/cookiecutter-cms/blob/master/%7B%7Bcookiecutter.repo_name%7D%7D/CODE_OF_CONDUCT.md),
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+ and [*MDAnalysis*](https://github.com/MDAnalysis/mdanalysis/blob/develop/CODE_OF_CONDUCT.md) projects,
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+ modified by domhmm.
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+ We are grateful to those projects for contributing these
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+ materials under open licensing terms for us to easily reuse.
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+
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+ All content on this page is licensed under a [*Creative Commons
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+ Attribution*](http://creativecommons.org/licenses/by/3.0/) license.
domhmm-1.1.0/LICENSE ADDED
@@ -0,0 +1,339 @@
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+ GNU GENERAL PUBLIC LICENSE
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+ Version 2, June 1991
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+ generous contributions to the wide range of software distributed
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+ through that system in reliance on consistent application of that
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+ system; it is up to the author/donor to decide if he or she is willing
223
+ to distribute software through any other system and a licensee cannot
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+ impose that choice.
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+
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+ This section is intended to make thoroughly clear what is believed to
227
+ be a consequence of the rest of this License.
228
+
229
+ 8. If the distribution and/or use of the Program is restricted in
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+ certain countries either by patents or by copyrighted interfaces, the
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+ original copyright holder who places the Program under this License
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+ may add an explicit geographical distribution limitation excluding
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+ those countries, so that distribution is permitted only in or among
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+ countries not thus excluded. In such case, this License incorporates
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+ the limitation as if written in the body of this License.
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+
237
+ 9. The Free Software Foundation may publish revised and/or new versions
238
+ of the General Public License from time to time. Such new versions will
239
+ be similar in spirit to the present version, but may differ in detail to
240
+ address new problems or concerns.
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+
242
+ Each version is given a distinguishing version number. If the Program
243
+ specifies a version number of this License which applies to it and "any
244
+ later version", you have the option of following the terms and conditions
245
+ either of that version or of any later version published by the Free
246
+ Software Foundation. If the Program does not specify a version number of
247
+ this License, you may choose any version ever published by the Free Software
248
+ Foundation.
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+
250
+ 10. If you wish to incorporate parts of the Program into other free
251
+ programs whose distribution conditions are different, write to the author
252
+ to ask for permission. For software which is copyrighted by the Free
253
+ Software Foundation, write to the Free Software Foundation; we sometimes
254
+ make exceptions for this. Our decision will be guided by the two goals
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+ of preserving the free status of all derivatives of our free software and
256
+ of promoting the sharing and reuse of software generally.
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+
258
+ NO WARRANTY
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+
260
+ 11. BECAUSE THE PROGRAM IS LICENSED FREE OF CHARGE, THERE IS NO WARRANTY
261
+ FOR THE PROGRAM, TO THE EXTENT PERMITTED BY APPLICABLE LAW. EXCEPT WHEN
262
+ OTHERWISE STATED IN WRITING THE COPYRIGHT HOLDERS AND/OR OTHER PARTIES
263
+ PROVIDE THE PROGRAM "AS IS" WITHOUT WARRANTY OF ANY KIND, EITHER EXPRESSED
264
+ OR IMPLIED, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF
265
+ MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE. THE ENTIRE RISK AS
266
+ TO THE QUALITY AND PERFORMANCE OF THE PROGRAM IS WITH YOU. SHOULD THE
267
+ PROGRAM PROVE DEFECTIVE, YOU ASSUME THE COST OF ALL NECESSARY SERVICING,
268
+ REPAIR OR CORRECTION.
269
+
270
+ 12. IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN WRITING
271
+ WILL ANY COPYRIGHT HOLDER, OR ANY OTHER PARTY WHO MAY MODIFY AND/OR
272
+ REDISTRIBUTE THE PROGRAM AS PERMITTED ABOVE, BE LIABLE TO YOU FOR DAMAGES,
273
+ INCLUDING ANY GENERAL, SPECIAL, INCIDENTAL OR CONSEQUENTIAL DAMAGES ARISING
274
+ OUT OF THE USE OR INABILITY TO USE THE PROGRAM (INCLUDING BUT NOT LIMITED
275
+ TO LOSS OF DATA OR DATA BEING RENDERED INACCURATE OR LOSSES SUSTAINED BY
276
+ YOU OR THIRD PARTIES OR A FAILURE OF THE PROGRAM TO OPERATE WITH ANY OTHER
277
+ PROGRAMS), EVEN IF SUCH HOLDER OR OTHER PARTY HAS BEEN ADVISED OF THE
278
+ POSSIBILITY OF SUCH DAMAGES.
279
+
280
+ END OF TERMS AND CONDITIONS
281
+
282
+ How to Apply These Terms to Your New Programs
283
+
284
+ If you develop a new program, and you want it to be of the greatest
285
+ possible use to the public, the best way to achieve this is to make it
286
+ free software which everyone can redistribute and change under these terms.
287
+
288
+ To do so, attach the following notices to the program. It is safest
289
+ to attach them to the start of each source file to most effectively
290
+ convey the exclusion of warranty; and each file should have at least
291
+ the "copyright" line and a pointer to where the full notice is found.
292
+
293
+ <one line to give the program's name and a brief idea of what it does.>
294
+ Copyright (C) <year> <name of author>
295
+
296
+ This program is free software; you can redistribute it and/or modify
297
+ it under the terms of the GNU General Public License as published by
298
+ the Free Software Foundation; either version 2 of the License, or
299
+ (at your option) any later version.
300
+
301
+ This program is distributed in the hope that it will be useful,
302
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
303
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
304
+ GNU General Public License for more details.
305
+
306
+ You should have received a copy of the GNU General Public License along
307
+ with this program; if not, write to the Free Software Foundation, Inc.,
308
+ 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
309
+
310
+ Also add information on how to contact you by electronic and paper mail.
311
+
312
+ If the program is interactive, make it output a short notice like this
313
+ when it starts in an interactive mode:
314
+
315
+ Gnomovision version 69, Copyright (C) year name of author
316
+ Gnomovision comes with ABSOLUTELY NO WARRANTY; for details type `show w'.
317
+ This is free software, and you are welcome to redistribute it
318
+ under certain conditions; type `show c' for details.
319
+
320
+ The hypothetical commands `show w' and `show c' should show the appropriate
321
+ parts of the General Public License. Of course, the commands you use may
322
+ be called something other than `show w' and `show c'; they could even be
323
+ mouse-clicks or menu items--whatever suits your program.
324
+
325
+ You should also get your employer (if you work as a programmer) or your
326
+ school, if any, to sign a "copyright disclaimer" for the program, if
327
+ necessary. Here is a sample; alter the names:
328
+
329
+ Yoyodyne, Inc., hereby disclaims all copyright interest in the program
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+ `Gnomovision' (which makes passes at compilers) written by James Hacker.
331
+
332
+ <signature of Ty Coon>, 1 April 1989
333
+ Ty Coon, President of Vice
334
+
335
+ This General Public License does not permit incorporating your program into
336
+ proprietary programs. If your program is a subroutine library, you may
337
+ consider it more useful to permit linking proprietary applications with the
338
+ library. If this is what you want to do, use the GNU Lesser General
339
+ Public License instead of this License.
@@ -0,0 +1,7 @@
1
+ include LICENSE
2
+ include MANIFEST.in
3
+ include AUTHORS.md CHANGELOG.md CODE_OF_CONDUCT.md README.md
4
+ include versioneer.py
5
+
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+ graft domhmm
7
+ global-exclude *.py[cod] __pycache__ *.so