Ecosyste.ms: Issues
An open API service for providing issue and pull request metadata for open source projects.
GitHub / molssi-seamm/dftbplus_step issues and pull requests
#40 - Added the standard results for drivers
Pull Request -
State: closed - Opened by paulsaxe about 1 month ago
Labels: enhancement
#39 - Fix: the Docker build needed updating for changes in SEAMM
Pull Request -
State: closed - Opened by paulsaxe 4 months ago
Labels: bug
#38 - Bugfix: initial version of dftbplus.ini
Pull Request -
State: closed - Opened by paulsaxe 4 months ago
Labels: bug
#37 - Finalized support for Docker.
Pull Request -
State: closed - Opened by paulsaxe 7 months ago
- 1 comment
Labels: bug, enhancement
#36 - Support for running in containers and writing input only.
Pull Request -
State: closed - Opened by paulsaxe 10 months ago
- 1 comment
Labels: enhancement
#35 - Standard structure handling and cleaned up output
Pull Request -
State: closed - Opened by paulsaxe about 1 year ago
- 1 comment
Labels: enhancement
#34 - Making the Fermi level a scalar to avoid problems.
Pull Request -
State: closed - Opened by paulsaxe about 1 year ago
- 1 comment
Labels: bug
#33 - Added structure to orbital and density plots.
Pull Request -
State: closed - Opened by paulsaxe about 1 year ago
- 1 comment
Labels: enhancement
#32 - Fixed issues introduced in BandStructure and DOS steps
Pull Request -
State: closed - Opened by paulsaxe over 1 year ago
- 1 comment
Labels: bug
#31 - Fixed bugs running xTB due to format erros and missing parameters.
Pull Request -
State: closed - Opened by paulsaxe almost 2 years ago
Labels: bug
#30 - Fixed bug with non-integer cores per atom.
Pull Request -
State: closed - Opened by paulsaxe almost 2 years ago
Labels: bug
#29 - Adding control over threads for OpenMP
Pull Request -
State: closed - Opened by paulsaxe almost 2 years ago
Labels: enhancement
#28 - Fixed issue with CI.yaml workflow
Pull Request -
State: closed - Opened by paulsaxe almost 2 years ago
#27 - Changed documentation to new layout and style.
Pull Request -
State: closed - Opened by paulsaxe almost 2 years ago
Labels: documentation
#26 - Add CodeQL workflow for GitHub code scanning
Pull Request -
State: closed - Opened by lgtm-com[bot] almost 2 years ago
- 1 comment
#25 - Added property handling.
Pull Request -
State: closed - Opened by paulsaxe about 2 years ago
- 1 comment
Labels: enhancement
#24 - Added 3ob spin parameters from Prof. Elstner
Pull Request -
State: closed - Opened by paulsaxe about 2 years ago
- 1 comment
Labels: bug, enhancement
#23 - Fixed bug with plotting orbitals for periodic systems
Pull Request -
State: closed - Opened by paulsaxe about 2 years ago
Labels: bug
#22 - Added cube files for density and orbitals.
Pull Request -
State: closed - Opened by paulsaxe about 2 years ago
- 2 comments
Labels: enhancement
#21 - Added recipe 2 to the documentation.
Pull Request -
State: closed - Opened by paulsaxe over 2 years ago
- 1 comment
Labels: bug, documentation
#20 - Fixeid issue using collections rather than collections.abc
Pull Request -
State: closed - Opened by paulsaxe over 2 years ago
Labels: bug
#19 - Adding tutorials (recipes).
Pull Request -
State: closed - Opened by paulsaxe over 2 years ago
- 1 comment
Labels: documentation
#18 - Added information about primitive cells & formula units
Pull Request -
State: closed - Opened by paulsaxe over 2 years ago
- 2 comments
Labels: enhancement
#17 - Moving DOS and band structure plots to cms_plots
Pull Request -
State: closed - Opened by paulsaxe over 2 years ago
- 1 comment
#16 - Fixed primitive cells and add combined bandstructure/dos graphs
Pull Request -
State: closed - Opened by paulsaxe over 2 years ago
- 1 comment
Labels: bug, enhancement
#15 - Shifting DOS and band structure by the calculated Fermi energy.
Pull Request -
State: closed - Opened by paulsaxe over 2 years ago
- 1 comment
Labels: bug
#14 - Fixed issue in band structure with charges.
Pull Request -
State: closed - Opened by paulsaxe over 2 years ago
- 1 comment
Labels: bug
#13 - change AllAtomCharges so that {} instead of [] are printed
Pull Request -
State: closed - Opened by janash over 2 years ago
- 1 comment
#12 - Bug fixes: handling atoms with no charge, and printing k-mesh
Pull Request -
State: closed - Opened by paulsaxe over 2 years ago
- 1 comment
Labels: bug
#11 - Added control over using primitive or actual cell.
Pull Request -
State: closed - Opened by paulsaxe over 2 years ago
- 1 comment
Labels: enhancement
#10 - Spin polarized calculations & more output
Pull Request -
State: closed - Opened by paulsaxe over 2 years ago
- 3 comments
Labels: enhancement
#9 - Adding xTB parameterizations
Pull Request -
State: closed - Opened by paulsaxe almost 3 years ago
- 1 comment
Labels: enhancement
#8 - Symmetry, DOS and band structure
Pull Request -
State: closed - Opened by paulsaxe almost 3 years ago
- 2 comments
Labels: enhancement
#7 - New version of DFTB+
Pull Request -
State: closed - Opened by paulsaxe almost 3 years ago
- 4 comments
Labels: enhancement
#6 - Adding k-mesh for periodic systems.
Pull Request -
State: closed - Opened by paulsaxe about 3 years ago
- 1 comment
Labels: enhancement
#5 - Fixed small typos and bugs.
Pull Request -
State: closed - Opened by paulsaxe over 3 years ago
- 2 comments
Labels: bug
#4 - Finalized installer handling the Slater-Koster files.
Pull Request -
State: closed - Opened by paulsaxe over 3 years ago
- 1 comment
#3 - Added the plug-in specific installer to install DFTB+ itself.
Pull Request -
State: closed - Opened by paulsaxe over 3 years ago
#2 - Updated for the new system
Pull Request -
State: closed - Opened by paulsaxe almost 4 years ago
- 2 comments
#1 - 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