Ecosyste.ms: Issues
An open API service for providing issue and pull request metadata for open source projects.
GitHub / zadorlab/pynta issues and pull requests
#36 - Polaris restart fw
Pull Request -
State: open - Opened by rayhe88 12 months ago
- 2 comments
#35 - Added a random offset for the x-y coords of adsorbates before they are place on the slab.
Pull Request -
State: closed - Opened by tdprice-858 12 months ago
#34 - Pbc attribute
Pull Request -
State: open - Opened by tdprice-858 about 1 year ago
- 1 comment
#33 - Fix constraints for comparison
Pull Request -
State: open - Opened by tdprice-858 about 1 year ago
- 1 comment
#32 - Machine keyword added to chose which machine to run Pynta
Pull Request -
State: closed - Opened by sakim8048 about 1 year ago
#31 - Including a few lines for vasp implementation and removed constraints before structure comparison
Pull Request -
State: closed - Opened by tdprice-858 about 1 year ago
- 1 comment
#30 - surrogate metal for ACAT in analyze_slab() added
Pull Request -
State: closed - Opened by sakim8048 about 1 year ago
- 1 comment
#29 - Removed bond length constraints on atoms objects before structures co…
Pull Request -
State: closed - Opened by tdprice-858 about 1 year ago
- 1 comment
#28 - Update calculator.py
Pull Request -
State: closed - Opened by tdprice-858 about 1 year ago
#27 - Fix bug in reactant and product energy calculations
Pull Request -
State: closed - Opened by mjohnson541 over 1 year ago
#26 - Enable computation of reaction thermochemistry
Pull Request -
State: closed - Opened by mjohnson541 over 1 year ago
- 1 comment
#25 - Conda Build FIles
Pull Request -
State: closed - Opened by mjohnson541 over 1 year ago
- 1 comment
#24 - a script to check duplicated labels in reaction yaml file
Pull Request -
State: closed - Opened by sakim8048 over 1 year ago
- 1 comment
#23 - Enable Arbitrary Layer Freezing
Pull Request -
State: closed - Opened by mjohnson541 over 1 year ago
- 1 comment
#22 - created a new branch due to rebase issue
Pull Request -
State: closed - Opened by sakim8048 over 1 year ago
- 1 comment
#21 - add conditions to use NWChem with Pynta
Pull Request -
State: closed - Opened by sakim8048 over 1 year ago
- 1 comment
#20 - Postprocessing
Pull Request -
State: closed - Opened by mjohnson541 over 1 year ago
- 1 comment
#19 - call self.launch() from def generate_slab() in main.py
Pull Request -
State: closed - Opened by sakim8048 over 1 year ago
- 1 comment
#18 - properly update docs
Pull Request -
State: closed - Opened by mjohnson541 over 1 year ago
#17 - Update Documentation
Pull Request -
State: closed - Opened by mjohnson541 over 1 year ago
- 1 comment
#16 - Metal improvements
Pull Request -
State: closed - Opened by mjohnson541 almost 2 years ago
- 1 comment
#15 - Non-queue operational fixes and Enable use of XTB
Pull Request -
State: closed - Opened by mjohnson541 almost 2 years ago
#14 - General Fixes Particularly for Slab Generation
Pull Request -
State: closed - Opened by mjohnson541 almost 2 years ago
#13 - Testing
Pull Request -
State: closed - Opened by mjohnson541 almost 2 years ago
- 3 comments
#12 - Merge Rewritten Pynta
Pull Request -
State: closed - Opened by mjohnson541 almost 2 years ago
- 2 comments
#11 - Bug fixes
Pull Request -
State: closed - Opened by mgierada over 3 years ago
#10 - build(deps): bump pyyaml from 5.3.1 to 5.4
Pull Request -
State: closed - Opened by dependabot[bot] over 3 years ago
- 1 comment
Labels: dependencies
#9 - WIP: Support for networkx 2.4
Pull Request -
State: closed - Opened by mgierada over 3 years ago
- 1 comment
#8 - WIP: Store all results in DB
Pull Request -
State: closed - Opened by mgierada over 3 years ago
- 1 comment
#7 - Change pynta's input structure
Pull Request -
State: closed - Opened by mgierada over 3 years ago
#6 - adding a Dockerfile
Pull Request -
State: closed - Opened by mgierada over 3 years ago
#5 - Seamless restart of vibrational frequency calculations
Pull Request -
State: closed - Opened by mgierada over 3 years ago
#4 - Creating more general way of bonding adsorbates to the surface
Pull Request -
State: closed - Opened by mgierada over 3 years ago
- 1 comment
Labels: bug, enhancement
#3 - WIP: wrong indices of atoms
Pull Request -
State: closed - Opened by mgierada over 3 years ago
Labels: bug
#2 - fixing small issues
Pull Request -
State: closed - Opened by mgierada over 3 years ago
- 4 comments
#1 - Clean balsam out before restart
Pull Request -
State: closed - Opened by mgierada over 3 years ago