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* release-0.1.5:
  Bump version: 0.1.4 → 0.1.5
  Add config for bumpversion utility, format changelog.
  Update installation instructions.
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jaredsampson committed May 19, 2020
2 parents 69b574f + a679344 commit 879ebd4
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10 changes: 10 additions & 0 deletions .bumpversion.cfg
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[bumpversion]
current_version = 0.1.5

[bumpversion:file:pymolprobity/__init__.py]

[bumpversion:file:CHANGELOG.md]
search = ## Unreleased
replace = ## Unreleased
-
-## v{new_version}
75 changes: 51 additions & 24 deletions CHANGELOG.md
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# Changelog
All notable changes to this project will be documented in this file.

All notable changes to this project will be documented in this file. The format is based on [Keep a Changelog][kacl], and this project adheres to [Semantic Versioning][semver].
The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).

[kacl]: https://keepachangelog.com/en/1.0.0/
[semver]: https://semver.org/spec/v2.0.0.html
<!-- Possible subheadings:
### Added
### Changed
### Deprecated
### Fixed
### Removed
### Security
-->


## Unreleased

## v0.1.5

## 0.1.4
### Added
- Config file for use with `bumpversion` utility.

*2019-08-12*
### Changed
- Format of this changelog file.

- Added: Citation instructions and release DOIs via GitHub/Zenodo.
- Added: This changelog file.
### Fixed
- Improved instructions for incentive build installation and PATH setup.


## 0.1.3

*2019-08-02*
## v0.1.4

- Added: Python3 compatibility by Thomas Holder ([@speleo3][]).
- Added: Instructions for symlinking to Phenix-installed Reduce and Probe.
- Changed: Installation instructions to use Github master zip file by default.
- Fixed: Several bugs related to Tk interface, by Thomas Holder ([@speleo3][]).
- Removed: `make` targets "updateenv" and "run".
### Added
- Citation instructions and release DOIs via GitHub/Zenodo.
- This changelog file.


## 0.1.2

*2017-01-13*
## v0.1.3

- Fixed: Parsing of Flipkin output for some atoms ("invalid literal for float" error).
### Added
- Python3 compatibility by Thomas Holder ([@speleo3][]).
- Instructions for symlinking to Phenix-installed Reduce and Probe.

## 0.1.1
### Changed
- Installation instructions to use Github master zip file by default.

*2017-01-10*
### Fixed
- Several bugs related to Tk interface, by Thomas Holder ([@speleo3][]).

- Changed: Redirect some low-level output to logger instead of console.
- Fixed: Provide a more informative error message when required executables are not found in PATH.
- Fixed: An error that occurred when trying to load a non-existant object.
### Removed
- `make` targets "updateenv" and "run".


## 0.1.0

*2016-10-26*
## v0.1.2

### Fixed
- Parsing of Flipkin output for some atoms ("invalid literal for float" error).



## v0.1.1

### Changed
- Redirect some low-level output to logger instead of console.

### Fixed
- Provide a more informative error message when required executables are not found in PATH.
- An error that occurred when trying to load a non-existant object.



## v0.1.0

- Initial release

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47 changes: 41 additions & 6 deletions README.md
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Expand Up @@ -40,6 +40,8 @@ Detailed instructions are available via the [PyMOL Wiki][].

[PyMOL Wiki]: http://www.pymolwiki.org/index.php/Category:Installation

**Only PyMOL v2.0 or later is supported.**


#### MolProbity programs

Expand Down Expand Up @@ -102,7 +104,8 @@ chmod +x flipkin prekin probe reduce
```

You may also wish to download the Richardson group's "slightly modified version
of the connectivity table published by the PDB" from the [Reduce software page][rp]. This file should be placed in `/usr/local`. If you don't, you'll
of the connectivity table published by the PDB" from the [Reduce software
page][rp]. This file should be placed in `/usr/local`. If you don't, you'll
probably get the following error when you run Reduce:

[rp]: http://kinemage.biochem.duke.edu/software/reduce.php
Expand All @@ -115,9 +118,11 @@ ERROR CTab(/usr/local/reduce_wwPDB_het_dict.txt): could not open
### Installation

Installation of PyMOLProbity itself should be straightforward using PyMOL's
[Plugin Manager][pm]. (Mac users note: Plugins are only available for MacPyMOL
if you use the X11 hybrid [tweak][], which entails simply renaming or copying
`MacPyMOL.app` to `PyMOLX11Hybrid.app` in your Applications folder.)
[Plugin Manager][pm]. (Mac users note: Plugins are only available for 1.x
versions of MacPyMOL if you use the X11 hybrid [tweak][], which entails simply
renaming or copying `MacPyMOL.app` to `PyMOLX11Hybrid.app` in your Applications
folder. For PyMOL version 2.0 and newer, plugins are built-in and you will not
need to do this.)

[pm]: http://www.pymolwiki.org/index.php/Plugin_Manager
[tweak]: http://www.pymolwiki.org/index.php/Plugins#Plugins_on_OS_X
Expand All @@ -129,12 +134,42 @@ URL into the *URL* box and click *Fetch*.
https://github.com/jaredsampson/pymolprobity/archive/master.zip

Confirm you wish to proceed with the download and the plugin will be installed
automatically. Alternatively, you can [download][] the zipped plugin archive
file (or a specific [version][], if desired) and select it using the file chooser.
automatically. Alternatively, or if the URL method fails, you can [download][]
the zipped plugin archive file (or a specific [version][], if desired) and
select it using the file chooser.

[download]: https://github.com/jaredsampson/pymolprobity/archive/master.zip
[version]: https://github.com/jaredsampson/pymolprobity/releases

*Note:* If you are using PyMOL version earlier than 2.3.3, the URL-based option
above will fail due to the presence of thpe `tests` directory, so you will need
to download the `master.zip` file from the link above, unzip it, delete the
`tests` directory, and re-zip the file. This can all be done via the following
`bash` commands:

```
curl -o pymolprobity-master.zip -O https://github.com/jaredsampson/pymolprobity/archive/master.zip \
&& unzip pymolprobity-master.zip \
&& rm -r pymolprobity-master/tests \
&& rm pymolprobity-master.zip \
&& zip -r pymolprobity-master.zip pymolprobity-master
```

One final step is required if you are using an incentive build and launching
from an app icon rather than from the terminal. You will need to ensure that
the path to the Reduce/Probe executables is included in the shell PATH within
the PyMOL app environment. This can be done by editing your `pymolrc` file via
*File* > *Edit pymolrc* and adding the following lines, changing the path to
point to the actual location of your MolProbity programs if you have not used
`/usr/local/bin`.

```
# for PyMOLProbity plugin, path to reduce/probe/flipkin/prekin executables
import os
os.environ['PATH'] += os.pathsep + '/usr/local/bin'
```


### First run

Now you can open PyMOL, load or fetch a structure, and launch PyMOLProbity from
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2 changes: 1 addition & 1 deletion pymolprobity/__init__.py
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Expand Up @@ -38,7 +38,7 @@
from __future__ import absolute_import

__author__ = 'Jared Sampson'
__version__ = '0.1.2'
__version__ = '0.1.5'


import logging
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