Ecosyste.ms: Issues
An open API service for providing issue and pull request metadata for open source projects.
GitHub / molssi-seamm/forcefield_step issues and pull requests
#38 - Changed the default forcefield to OPLSAA
Pull Request -
State: open - Opened by paulsaxe about 1 month ago
Labels: enhancement
#38 - Changed the default forcefield to OPLSAA
Pull Request -
State: open - Opened by paulsaxe about 1 month ago
Labels: enhancement
#37 - Bug: error submitting jobs with local forcefield files.
Pull Request -
State: closed - Opened by paulsaxe 5 months ago
Labels: bug
#37 - Bug: error submitting jobs with local forcefield files.
Pull Request -
State: closed - Opened by paulsaxe 5 months ago
Labels: bug
#36 - Bugfix: factor of 2 for dihedrals and impropers in ligpargen
Pull Request -
State: closed - Opened by paulsaxe 5 months ago
Labels: bug
#36 - Bugfix: factor of 2 for dihedrals and impropers in ligpargen
Pull Request -
State: closed - Opened by paulsaxe 5 months ago
Labels: bug
#35 - Added customizable local forcefields and LigParGen interface.
Pull Request -
State: closed - Opened by paulsaxe 5 months ago
Labels: enhancement
#35 - Added customizable local forcefields and LigParGen interface.
Pull Request -
State: closed - Opened by paulsaxe 5 months ago
Labels: enhancement
#34 - Fixed bug in PF6- angle parameters
Pull Request -
State: closed - Opened by paulsaxe 11 months ago
Labels: bug
#34 - Fixed bug in PF6- angle parameters
Pull Request -
State: closed - Opened by paulsaxe 11 months ago
Labels: bug
#33 - Fixed bugs and added parameters for imidazolium cations
Pull Request -
State: closed - Opened by paulsaxe about 1 year ago
Labels: bug, enhancement
#33 - Fixed bugs and added parameters for imidazolium cations
Pull Request -
State: closed - Opened by paulsaxe about 1 year ago
Labels: bug, enhancement
#32 - Added parameters for TFSI - bis[(trifluoromethyl)sulfonyl]imide to CL&P ff
Pull Request -
State: closed - Opened by paulsaxe about 1 year ago
- 1 comment
Labels: enhancement
#32 - Added parameters for TFSI - bis[(trifluoromethyl)sulfonyl]imide to CL&P ff
Pull Request -
State: closed - Opened by paulsaxe about 1 year ago
- 1 comment
Labels: enhancement
#31 - Implementing atom typing for OPLSAA that were overlooked
Pull Request -
State: closed - Opened by paulsaxe about 1 year ago
- 1 comment
Labels: enhancement
#31 - Implementing atom typing for OPLSAA that were overlooked
Pull Request -
State: closed - Opened by paulsaxe about 1 year ago
- 1 comment
Labels: enhancement
#30 - Added typing for fluorobenzene to OPLS-AA
Pull Request -
State: closed - Opened by paulsaxe about 1 year ago
- 1 comment
Labels: enhancement
#30 - Added typing for fluorobenzene to OPLS-AA
Pull Request -
State: closed - Opened by paulsaxe about 1 year ago
- 1 comment
Labels: enhancement
#29 - Fixed F-P-F angle repulsion in OPLSAA+
Pull Request -
State: closed - Opened by paulsaxe about 1 year ago
Labels: bug
#29 - Fixed F-P-F angle repulsion in OPLSAA+
Pull Request -
State: closed - Opened by paulsaxe about 1 year ago
Labels: bug
#28 - Fixed problem in OPLSAA CL&P forcefield with octahedral PF6-
Pull Request -
State: closed - Opened by paulsaxe over 1 year ago
- 1 comment
Labels: enhancement
#28 - Fixed problem in OPLSAA CL&P forcefield with octahedral PF6-
Pull Request -
State: closed - Opened by paulsaxe over 1 year ago
- 1 comment
Labels: enhancement
#27 - Added silicon atom typing.
Pull Request -
State: closed - Opened by paulsaxe over 1 year ago
Labels: enhancement
#27 - Added silicon atom typing.
Pull Request -
State: closed - Opened by paulsaxe over 1 year ago
Labels: enhancement
#26 - Fixed typo in units for angle term.
Pull Request -
State: closed - Opened by paulsaxe over 1 year ago
- 1 comment
Labels: bug
#26 - Fixed typo in units for angle term.
Pull Request -
State: closed - Opened by paulsaxe over 1 year ago
- 1 comment
Labels: bug
#25 - Add Lithium battery forcefield
Pull Request -
State: closed - Opened by paulsaxe over 1 year ago
- 1 comment
Labels: enhancement
#25 - Add Lithium battery forcefield
Pull Request -
State: closed - Opened by paulsaxe over 1 year ago
- 1 comment
Labels: enhancement
#24 - Fixed (hopefully) format issue in HISTORY
Pull Request -
State: closed - Opened by paulsaxe almost 2 years ago
#24 - Fixed (hopefully) format issue in HISTORY
Pull Request -
State: closed - Opened by paulsaxe almost 2 years ago
#23 - Added OPLS-AA
Pull Request -
State: closed - Opened by paulsaxe almost 2 years ago
- 1 comment
Labels: enhancement
#23 - Added OPLS-AA
Pull Request -
State: closed - Opened by paulsaxe almost 2 years ago
- 1 comment
Labels: enhancement
#22 - Add CodeQL workflow for GitHub code scanning
Pull Request -
State: closed - Opened by lgtm-com[bot] almost 2 years ago
- 1 comment
#22 - Add CodeQL workflow for GitHub code scanning
Pull Request -
State: closed - Opened by lgtm-com[bot] almost 2 years ago
- 1 comment
#21 - Added more small molecules from COMPASS: CO2 and CS2
Pull Request -
State: closed - Opened by paulsaxe over 2 years ago
- 1 comment
Labels: enhancement
#20 - Updated for changes in seamm-ff-util using RDKit directly.
Pull Request -
State: closed - Opened by paulsaxe almost 3 years ago
- 1 comment
Labels: bug
#19 - Upgraded to be compatible with the new system description.
Pull Request -
State: closed - Opened by paulsaxe almost 4 years ago
- 3 comments
#19 - Upgraded to be compatible with the new system description.
Pull Request -
State: closed - Opened by paulsaxe almost 4 years ago
- 3 comments
#18 - Adding the new documentation setup, and using CI to create
Pull Request -
State: closed - Opened by paulsaxe almost 4 years ago
- 1 comment
#17 - Moving to the new, global command-line option handling.
Pull Request -
State: closed - Opened by paulsaxe about 4 years ago
- 1 comment
Labels: enhancement
#16 - Not using 'parameters' yet!
Issue -
State: open - Opened by paulsaxe about 4 years ago
Labels: enhancement
#15 - Issue#14 -- atom typing templates for Kr, He, Ne and Xe added. Also atom charges moved here
Pull Request -
State: closed - Opened by seamm about 4 years ago
#14 - Atom type assignment for Kr missing
Issue -
State: closed - Opened by paulsaxe about 4 years ago
#13 - Changes for the new system classes, and moving forcefields to a global variable rather than global data structure.
Pull Request -
State: closed - Opened by paulsaxe about 4 years ago
- 4 comments
#12 - Fixed bug due to empty enumeration that will be replaced leading to wrong widget
Pull Request -
State: closed - Opened by paulsaxe over 4 years ago
#11 - Feature/openkim -- adding OpenKIM for EAM type potantials
Pull Request -
State: closed - Opened by paulsaxe over 4 years ago
- 1 comment
#10 - Scheduled weekly dependency update for week 26
Pull Request -
State: closed - Opened by pyup-bot over 4 years ago
- 1 comment
#9 - Adding a forcefield in support of Eliseo's Metadynamics tests
Pull Request -
State: closed - Opened by paulsaxe over 4 years ago
- 1 comment
#8 - Bugfix
Pull Request -
State: closed - Opened by seamm almost 5 years ago
#7 - Bump pillow from 6.1.0 to 6.2.0
Pull Request -
State: closed - Opened by dependabot[bot] about 5 years ago
Labels: dependencies
#6 - Internalize the forcefield file
Pull Request -
State: closed - Opened by seamm about 5 years ago
#5 - Cleanup/description
Pull Request -
State: closed - Opened by seamm over 5 years ago
#4 - Adding dependency on twine for development
Pull Request -
State: closed - Opened by seamm over 5 years ago
#3 - Devops
Pull Request -
State: closed - Opened by seamm over 5 years ago
- 1 comment
#2 - Rename
Pull Request -
State: closed - Opened by seamm over 5 years ago
#1 - Fixing missing items in setup
Pull Request -
State: closed - Opened by paulsaxe over 6 years ago