molssi-seamm/read_structure_step issues and pull requests

#62 - Added ability to write using an arbitrary list of structures.

Pull Request - State: closed - Opened by paulsaxe 29 days ago
Labels: enhancement

#61 - Bugfix: Issue with reading XYZ files

Pull Request - State: closed - Opened by paulsaxe about 1 month ago
Labels: bug

#60 - Enhancements to SDF and XYZ files

Pull Request - State: closed - Opened by paulsaxe about 1 month ago
Labels: enhancement

#59 - Bugfix: Issue with reusing systems matching SDF files.

Pull Request - State: closed - Opened by paulsaxe about 2 months ago
Labels: bug

#58 - Minor update due to changes in molsystem

Pull Request - State: closed - Opened by paulsaxe 2 months ago
Labels: enhancement

#57 - Added chemical formula as option for system/configuration names

Pull Request - State: closed - Opened by paulsaxe 3 months ago
Labels: enhancement

#56 - Bugfix: Issues with the names of properties

Pull Request - State: closed - Opened by paulsaxe 3 months ago
Labels: bug

#55 - Bugfix: MOPAC files with references in comments

Pull Request - State: closed - Opened by paulsaxe 3 months ago
Labels: bug

#54 - Enhancements to directory handling

Pull Request - State: closed - Opened by paulsaxe 6 months ago
Labels: enhancement

#53 - SDF files with properties may not set the units correctly.

Issue - State: open - Opened by paulsaxe 6 months ago
Labels: bug

#52 - Added new names for systems and configurations

Pull Request - State: closed - Opened by paulsaxe 7 months ago
Labels: enhancement

#51 - Fixed crash due to multiple slashes in titles.

Pull Request - State: closed - Opened by paulsaxe about 1 year ago - 1 comment
Labels: bug

#50 - Added writers for CIF and mmCIF.

Pull Request - State: closed - Opened by paulsaxe over 1 year ago - 1 comment
Labels: enhancement

#49 - Starting switch to standard structure handling

Pull Request - State: closed - Opened by paulsaxe over 1 year ago - 1 comment
Labels: enhancement

#48 - Supporting space group symmetry

Pull Request - State: closed - Opened by paulsaxe over 1 year ago - 1 comment
Labels: enhancement

#47 - Fixed selection of ranges

Pull Request - State: closed - Opened by paulsaxe over 1 year ago - 1 comment
Labels: enhancement

#46 - Removed debug printing

Pull Request - State: closed - Opened by paulsaxe over 1 year ago - 1 comment
Labels: bug

#45 - Support for .gz and .bz2 files, and multi-structure .xyz files

Pull Request - State: closed - Opened by paulsaxe over 1 year ago - 1 comment
Labels: enhancement

#44 - Fixed code formatting and output formatting

Pull Request - State: closed - Opened by paulsaxe over 1 year ago - 1 comment
Labels: bug

#43 - Create duplicate systems or configuration

Issue - State: closed - Opened by paulsaxe about 2 years ago
Labels: bug

#42 - Updating to the standard SEAMM workflows for GitHub actions

Pull Request - State: closed - Opened by paulsaxe about 2 years ago - 1 comment

#41 - Added handler for XYZ files and added properties

Pull Request - State: closed - Opened by paulsaxe about 2 years ago - 1 comment
Labels: documentation, enhancement

#40 - Documentation needs to be migrated to MolSSI standard style.

Issue - State: closed - Opened by paulsaxe about 2 years ago
Labels: documentation

#39 - XYZ files have variants that should be handled.

Issue - State: closed - Opened by paulsaxe about 2 years ago
Labels: enhancement

#38 - Add CodeQL workflow for GitHub code scanning

Pull Request - State: closed - Opened by lgtm-com[bot] about 2 years ago - 1 comment

#37 - Fixed bug with not returning a list of configurations.

Pull Request - State: closed - Opened by paulsaxe over 2 years ago - 1 comment
Labels: bug

#36 - Handling OpenBabel error messages for MOPAC .mop files

Pull Request - State: closed - Opened by paulsaxe over 2 years ago - 1 comment
Labels: enhancement

#35 - Updated for new open source mop and properties

Pull Request - State: closed - Opened by paulsaxe over 2 years ago - 1 comment
Labels: enhancement

#34 - Improved handling of SDF files.

Pull Request - State: closed - Opened by paulsaxe over 2 years ago - 2 comments
Labels: enhancement

#33 - Improved handling of MOPAC mop files.

Pull Request - State: closed - Opened by paulsaxe over 2 years ago - 1 comment
Labels: enhancement

#32 - Printing any extra information from the CIF file reader.

Pull Request - State: closed - Opened by paulsaxe over 2 years ago - 1 comment
Labels: enhancement

#31 - Fixed bug with relative paths not being expanded.

Pull Request - State: closed - Opened by paulsaxe over 2 years ago - 1 comment
Labels: bug

#30 - Fixed bug reading from mmcif files.

Pull Request - State: closed - Opened by paulsaxe over 2 years ago - 1 comment
Labels: bug

#29 - Better support for PDB mmcif files.

Pull Request - State: closed - Opened by paulsaxe almost 3 years ago - 1 comment
Labels: enhancement

#28 - Cleaned up the output and added space group symmetry to output.

Pull Request - State: closed - Opened by paulsaxe about 3 years ago - 1 comment
Labels: enhancement

#27 - Changes needed to support Paths as well as strings for the files.

Pull Request - State: closed - Opened by paulsaxe about 3 years ago - 1 comment
Labels: enhancement

#26 - Check the writers!

Issue - State: open - Opened by paulsaxe about 3 years ago
Labels: help wanted

#25 - Added specialized reader for CIF and mmCIF

Pull Request - State: closed - Opened by paulsaxe about 3 years ago - 3 comments
Labels: bug

#24 - Adding handling of charge, spin and active space to MOPAC parser

Pull Request - State: closed - Opened by paulsaxe over 3 years ago - 2 comments
Labels: enhancement

#23 - Added ability to write files as well as read.

Pull Request - State: closed - Opened by paulsaxe over 3 years ago - 1 comment
Labels: enhancement

#22 - Updated for compatibility with the new system classes.

Pull Request - State: closed - Opened by paulsaxe about 4 years ago - 1 comment

#21 - Adding the new documentation setup, and using CI to create

Pull Request - State: closed - Opened by paulsaxe about 4 years ago - 1 comment
Labels: documentation

#20 - New system and option handling

Pull Request - State: closed - Opened by seamm about 4 years ago - 3 comments
Labels: enhancement