Conda build, updated travis, scripts cleanup for RMG-database #70
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Member
connie
commented
Jul 14, 2015
connie
commented
- Create setup.py that installs scripts into python package
- Creates rmgrc file in the rmgpy site-packages when used as a conda binary
- Update travis build to use conda dependencies, but native github source
- Clean up and delete 'output' folder
- Fixed and relocated scripts to 'scripts' folder
- Really old scripts probably don't work: evansPolanyi.py, kineticsGroups.py, kineticsTraining.py
- importOldDatabase.py and exportOldDatabase.py are improved but may not work out of box
- All other scripts working and tested
Hard to believe the syntax of "cp" is not standard, but apparently it isn't.
Conda build should not be used with RMG-Py built from source. A manually created rmgrc file would be needed since this would only drop rmgrc into the conda site-packages, rather than the source folder intended by the user.
Not meant for official branches.
This script was meant for updating to new database format. It is no longer needed and not meant for user use.
This script was used to upgrade the Py Database to the new adjacency list format. It is no longer useful and also not a script most users should be using.
Helps keep parent folder clean.
- Remove hardcoded paths - fix kineticLibrary.getSpecies function call
- Fix hardcoded paths - Fix the way species labels are saved.
- Switch to using rmgpy settings database.directory - Also removed the git history saving in kineticGroups.py script
- Remove hardcoded loading of path, use rmgpy settings database.directory instead - Add fix for making library name directory
- Remove hardcoding of database directory. Use rmgpy settings database.directory
- Create argparse usage for input and output database paths
- Use argparse for describing output path - Remove hardcoded paths
- This is not very useful and is a duplicate of RMG-Java's database, but not actually up to date. - The importOldDatabase.py script now can point to a user-specified directory, so we should not be keeping this output folder around.
connie
changed the title
connie
added a commit
that referenced
this pull request
Jul 16, 2015
Conda build, updated travis, scripts cleanup for RMG-database
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.