Ecosyste.ms: Issues
An open API service for providing issue and pull request metadata for open source projects.
GitHub / molssi-seamm/psi4_step issues and pull requests
#36 - Bugfix: error if used in a loop and previous directories deleted.
Pull Request -
State: closed - Opened by paulsaxe about 1 month ago
Labels: bug
#35 - Enhancements and bug fixes for thermochemistry
Pull Request -
State: closed - Opened by paulsaxe about 1 month ago
Labels: bug, enhancement
#34 - Enhanced results and fixed problem with psi4.ini
Pull Request -
State: closed - Opened by paulsaxe 4 months ago
Labels: bug, enhancement
#33 - Added auxialliary codes that help Psi4
Pull Request -
State: closed - Opened by paulsaxe 6 months ago
Labels: enhancement
#32 - Bugfix: incorrect name for gradients
Pull Request -
State: closed - Opened by paulsaxe 6 months ago
Labels: bug
#31 - Internal fix for creating Docker image.
Pull Request -
State: closed - Opened by paulsaxe 6 months ago
#30 - Added standard energy and gradients to results
Pull Request -
State: closed - Opened by paulsaxe 6 months ago
Labels: bug, enhancement
#29 - Updated for new install process, supporting Conda and Docker
Pull Request -
State: closed - Opened by paulsaxe 8 months ago
- 1 comment
Labels: enhancement
#28 - Allowing short names for method and DFT functionals
Pull Request -
State: closed - Opened by paulsaxe 9 months ago
- 1 comment
Labels: bug, enhancement
#27 - Working on limiting Docker images to using linux-64 Conda installs
Pull Request -
State: closed - Opened by paulsaxe 9 months ago
- 1 comment
#26 - Adding Docker build and release, plus code to use it.
Pull Request -
State: closed - Opened by paulsaxe 9 months ago
- 1 comment
#25 - Updating for running from containers
Pull Request -
State: closed - Opened by paulsaxe 11 months ago
- 1 comment
Labels: bug, enhancement
#23 - Fixed bug with ncores, and added structure to orbital plots.
Pull Request -
State: closed - Opened by paulsaxe about 1 year ago
- 1 comment
Labels: bug, enhancement
#22 - Added thermochemistry and orbital/density plots.
Pull Request -
State: closed - Opened by paulsaxe over 1 year ago
- 1 comment
Labels: enhancement
#21 - Updated the history.
Pull Request -
State: closed - Opened by seamm over 1 year ago
#20 - Added control over SCF convergence
Pull Request -
State: closed - Opened by paulsaxe over 1 year ago
- 1 comment
Labels: enhancement
#19 - Checking more thoroughly for errors when running Psi4.
Pull Request -
State: closed - Opened by paulsaxe almost 2 years ago
- 1 comment
Labels: bug
#18 - Still trying to kill OptKing!
Pull Request -
State: closed - Opened by paulsaxe almost 2 years ago
Labels: bug
#17 - Removing loading OptKing due to package conflicts.
Pull Request -
State: closed - Opened by paulsaxe almost 2 years ago
- 1 comment
Labels: bug
#16 - Removed dependency on OptKing for time-being
Pull Request -
State: closed - Opened by paulsaxe almost 2 years ago
- 1 comment
Labels: bug
#15 - Bug fixes and revamping the documentation
Pull Request -
State: closed - Opened by paulsaxe almost 2 years ago
- 1 comment
#14 - Add CodeQL workflow for GitHub code scanning
Pull Request -
State: closed - Opened by lgtm-com[bot] almost 2 years ago
- 1 comment
#13 - Added total charge and spin multiplicity to the input.
Pull Request -
State: closed - Opened by paulsaxe about 2 years ago
- 1 comment
Labels: enhancement
#12 - Added property handling
Pull Request -
State: closed - Opened by paulsaxe about 2 years ago
- 1 comment
Labels: enhancement
#11 - Updated to changes in newer versions of Psi4.
Pull Request -
State: closed - Opened by paulsaxe about 2 years ago
- 1 comment
#10 - Added plug-in specific installer to install Psi4
Pull Request -
State: closed - Opened by paulsaxe over 3 years ago
- 1 comment
#9 - Updated for compatibility with the new system classes.
Pull Request -
State: closed - Opened by paulsaxe almost 4 years ago
- 3 comments
#8 - Adding the new documentation setup, and using CI to create
Pull Request -
State: closed - Opened by paulsaxe almost 4 years ago
- 1 comment
Labels: documentation
#7 - Updating for the command-line argument handling
Pull Request -
State: closed - Opened by paulsaxe about 4 years ago
- 1 comment
Labels: enhancement
#6 - Updated to the new system classes.
Pull Request -
State: closed - Opened by paulsaxe about 4 years ago
- 1 comment
#5 - Fixed small bugs.
Pull Request -
State: closed - Opened by paulsaxe over 4 years ago
- 1 comment
#4 - Filling out the control options for number of threads and memory
Pull Request -
State: closed - Opened by paulsaxe over 4 years ago
- 1 comment
#3 - Adding control over both threads and memory for Psi4.
Pull Request -
State: closed - Opened by paulsaxe over 4 years ago
#2 - Added optimization substep.
Pull Request -
State: closed - Opened by paulsaxe over 4 years ago
- 1 comment
#1 - Initial Update
Issue -
State: closed - Opened by pyup-bot over 4 years ago