Ecosyste.ms: Issues
An open API service for providing issue and pull request metadata for open source projects.
GitHub / molssi-seamm/gaussian_step issues and pull requests
#24 - Bugfix: shape of gradients array
Pull Request -
State: closed - Opened by paulsaxe 13 days ago
Labels: bug
#23 - Added an option to save the structure in the standard orientation.
Pull Request -
State: closed - Opened by paulsaxe 15 days ago
Labels: bug, enhancement
#22 - Added PBErev, HSE06, PBE0 and PBE0rev energies for thermochemistry
Pull Request -
State: closed - Opened by paulsaxe about 1 month ago
Labels: enhancement
#21 - Minor enhancement to Thermochemistry.txt report
Pull Request -
State: closed - Opened by paulsaxe about 2 months ago
Labels: enhancement
#20 - 2024.12.23: Bugfix: thermochistry for DFT methods failed
Pull Request -
State: closed - Opened by paulsaxe about 2 months ago
Labels: bug
#19 - Added more methods and basis sets for thermo
Pull Request -
State: closed - Opened by paulsaxe about 2 months ago
Labels: enhancement
#18 - Loosened tolerance on gradients from punch file
Pull Request -
State: closed - Opened by paulsaxe 2 months ago
Labels: bug
#17 - Improvements to thermodynamics step
Pull Request -
State: closed - Opened by paulsaxe 2 months ago
Labels: enhancement
#16 - Bugfix: Typographical problems with the output.
Pull Request -
State: closed - Opened by paulsaxe 2 months ago
Labels: bug
#15 - Added thermodynamics step
Pull Request -
State: closed - Opened by paulsaxe 2 months ago
Labels: enhancement
#14 - Enhancement: added properties
Pull Request -
State: closed - Opened by paulsaxe 3 months ago
Labels: enhancement
#13 - Bugfix: errors using short names of methods and functionals
Pull Request -
State: closed - Opened by paulsaxe 4 months ago
Labels: bug
#12 - Enhancement: added sempiempirical methods
Pull Request -
State: closed - Opened by paulsaxe 4 months ago
Labels: enhancement
#11 - Enhancements: added bond orders and improved transition state optimization
Pull Request -
State: closed - Opened by paulsaxe 6 months ago
Labels: enhancement
#10 - Bugfix: issues when used in loop
Pull Request -
State: closed - Opened by paulsaxe 7 months ago
Labels: bug, enhancement
#9 - Removed too verbose logging
Pull Request -
State: closed - Opened by paulsaxe 8 months ago
Labels: enhancement
#8 - Added optimization of transition states, and fixed bugs
Pull Request -
State: closed - Opened by paulsaxe 9 months ago
Labels: bug, enhancement
#7 - Added nsteps optimization to results
Pull Request -
State: closed - Opened by paulsaxe 9 months ago
Labels: enhancement
#6 - General enhancements
Pull Request -
State: closed - Opened by paulsaxe 9 months ago
Labels: enhancement
#5 - Switched to new way to run Gaussian, added option to just write input file
Pull Request -
State: closed - Opened by paulsaxe about 1 year ago
Labels: enhancement
#4 - Bug fixes: variables for functional and parsing FChk
Pull Request -
State: closed - Opened by paulsaxe over 1 year ago
- 1 comment
Labels: bug
#3 - Fixed issue of orbital numbers off by one, and truncated output to Job.out
Pull Request -
State: closed - Opened by paulsaxe over 1 year ago
- 1 comment
Labels: bug
#2 - Always update the structure with the geometry that Gaussian uses,
Pull Request -
State: closed - Opened by paulsaxe over 1 year ago
- 1 comment
Labels: enhancement
#1 - Major additions and bug fixes.
Pull Request -
State: closed - Opened by paulsaxe over 1 year ago
- 1 comment
Labels: bug, enhancement