Ecosyste.ms: Issues
An open API service for providing issue and pull request metadata for open source projects.
GitHub / molssi-seamm/lammps_step issues and pull requests
#60 - Bugfix: error in number of cores.
Pull Request -
State: closed - Opened by paulsaxe 3 months ago
Labels: bug
#58 - Bugfix and improvements
Pull Request -
State: closed - Opened by paulsaxe 4 months ago
Labels: bug, enhancement
#57 - Minor internal change for GUI
Pull Request -
State: closed - Opened by paulsaxe 4 months ago
Labels: enhancement
#56 - Improved handling of trajectories and results
Pull Request -
State: closed - Opened by paulsaxe 4 months ago
Labels: enhancement
#55 - Fixed Docker build.
Pull Request -
State: closed - Opened by paulsaxe 5 months ago
- 1 comment
#54 - Added energy and forces to properties
Pull Request -
State: closed - Opened by paulsaxe 5 months ago
Labels: bug, enhancement
#53 - Fixed issues for thermal conductivity and running in parallel.
Pull Request -
State: closed - Opened by paulsaxe 8 months ago
- 1 comment
Labels: bug
#52 - Switched to new installation scheme
Pull Request -
State: closed - Opened by paulsaxe 8 months ago
#51 - Fixing release workflow to make Docker image
Pull Request -
State: closed - Opened by paulsaxe 8 months ago
#50 - Switched to new installation scheme
Pull Request -
State: closed - Opened by paulsaxe 8 months ago
Labels: enhancement
#49 - Restructured so can run in containers.
Pull Request -
State: closed - Opened by paulsaxe 10 months ago
Labels: enhancement
#48 - Bugfix: error with ACF for constant series
Pull Request -
State: closed - Opened by paulsaxe about 1 year ago
- 1 comment
Labels: bug
#47 - Making all input files input(.*).dat to save on confusion and errors.
Pull Request -
State: closed - Opened by paulsaxe about 1 year ago
- 1 comment
Labels: bug
#45 - Bugfix: not reading structure after dynamics.
Pull Request -
State: closed - Opened by paulsaxe about 1 year ago
- 1 comment
Labels: bug
#44 - Added support for tabulated angle potentials
Pull Request -
State: closed - Opened by paulsaxe over 1 year ago
- 1 comment
Labels: enhancement
#43 - Fixing bug with the x-axis range in graphs
Pull Request -
State: closed - Opened by paulsaxe over 1 year ago
- 1 comment
Labels: bug
#42 - Bugfix: simple heat flux for Class2 forcefields
Pull Request -
State: closed - Opened by paulsaxe over 1 year ago
Labels: bug
#41 - Avoided issue with centroid/stress/atom not working with Class 2 forcefields
Pull Request -
State: closed - Opened by paulsaxe over 1 year ago
Labels: bug
#40 - Support for diffusion, viscosity, etc.
Pull Request -
State: closed - Opened by paulsaxe over 1 year ago
- 1 comment
Labels: enhancement
#39 - Support for thermal conductivity
Pull Request -
State: closed - Opened by paulsaxe over 1 year ago
- 1 comment
Labels: bug, enhancement
#38 - Removed annoying warning from pymbar.timeseries
Pull Request -
State: closed - Opened by paulsaxe over 1 year ago
Labels: bug
#37 - Improvements for forcefield handling
Pull Request -
State: closed - Opened by paulsaxe over 1 year ago
- 1 comment
Labels: enhancement
#36 - Added support for OPLS-AA
Pull Request -
State: closed - Opened by paulsaxe almost 2 years ago
Labels: enhancement
#35 - Add CodeQL workflow for GitHub code scanning
Pull Request -
State: closed - Opened by lgtm-com[bot] almost 2 years ago
- 1 comment
#34 - Fixed unprotect properties with commas in their names.
Pull Request -
State: closed - Opened by paulsaxe about 2 years ago
- 1 comment
Labels: bug
#33 - Added properties
Pull Request -
State: closed - Opened by paulsaxe about 2 years ago
- 1 comment
Labels: enhancement
#32 - Cleaned up output
Pull Request -
State: closed - Opened by paulsaxe over 2 years ago
- 4 comments
Labels: bug
#31 - Fixing left over issue with running till properties converged.
Pull Request -
State: closed - Opened by paulsaxe over 2 years ago
- 1 comment
Labels: bug
#30 - LAMMPS loses atoms for molecules and crashes.
Issue -
State: closed - Opened by paulsaxe over 3 years ago
- 1 comment
Labels: bug
#29 - Updated the plug-in specific installer
Pull Request -
State: closed - Opened by paulsaxe over 3 years ago
- 1 comment
#28 - Fixed logic bug and resolves issue#27.
Pull Request -
State: closed - Opened by paulsaxe over 3 years ago
- 1 comment
#27 - `lammps-step check` fails to note missing executables.
Issue -
State: closed - Opened by paulsaxe over 3 years ago
Labels: bug
#26 - Bugfix for location of LAMMPS executables
Pull Request -
State: closed - Opened by paulsaxe over 3 years ago
- 1 comment
#25 - Added the local installer for the LAMMPS executables.
Pull Request -
State: closed - Opened by paulsaxe over 3 years ago
- 4 comments
#24 - Updated to be compatible with the new system classes.
Pull Request -
State: closed - Opened by paulsaxe almost 4 years ago
- 2 comments
#23 - Adding the new documentation setup, and using CI to create
Pull Request -
State: closed - Opened by paulsaxe almost 4 years ago
- 1 comment
#22 - Updating for the the new command-line argument handling.
Pull Request -
State: closed - Opened by paulsaxe about 4 years ago
- 2 comments
Labels: enhancement
#21 - Updating for the new system classes.
Pull Request -
State: closed - Opened by seamm about 4 years ago
- 2 comments
#20 - Fixed bug preventing use of nonbond parameters(!) and issue with masses
Pull Request -
State: closed - Opened by paulsaxe over 4 years ago
#19 - Added support for OpenKIM potentials
Pull Request -
State: closed - Opened by paulsaxe over 4 years ago
- 2 comments
#18 - Scheduled weekly dependency update for week 26
Pull Request -
State: closed - Opened by pyup-bot over 4 years ago
#17 - Statistics cleanup
Pull Request -
State: closed - Opened by paulsaxe over 4 years ago
#16 - Statistics -- convergence and better analysis
Pull Request -
State: closed - Opened by paulsaxe over 4 years ago
- 1 comment
#15 - Added LJ 12-6 potentials and rigid waters in support of Eliseo's metadynamics
Pull Request -
State: closed - Opened by paulsaxe over 4 years ago
- 2 comments
#14 - Reworked LAMMPS to use the new plotting package.
Pull Request -
State: closed - Opened by paulsaxe over 4 years ago
- 3 comments
#13 - Bugfix
Pull Request -
State: closed - Opened by seamm almost 5 years ago
- 1 comment
#12 - Bump pillow from 6.1.0 to 6.2.0
Pull Request -
State: closed - Opened by dependabot[bot] about 5 years ago
- 1 comment
Labels: dependencies
#11 - Initial Update
Issue -
State: closed - Opened by pyup-bot about 5 years ago
#10 - Executable paths
Pull Request -
State: closed - Opened by seamm about 5 years ago
- 1 comment
#9 - Changed to use lmp_serial or lmp_mpi based on environment variables.
Pull Request -
State: closed - Opened by seamm about 5 years ago
#8 - Cleanup/description
Pull Request -
State: closed - Opened by seamm over 5 years ago
#7 - Bug fixes
Pull Request -
State: closed - Opened by seamm over 5 years ago
#6 - Setting up everything needed for Travis, ReadTheDocs and automated testing
Pull Request -
State: closed - Opened by seamm over 5 years ago
#5 - Rename
Pull Request -
State: closed - Opened by seamm over 5 years ago
#4 - Custom step
Pull Request -
State: closed - Opened by paulsaxe over 5 years ago
#3 - Custom step
Pull Request -
State: closed - Opened by paulsaxe almost 6 years ago
#2 - Adding custom step to LAMMPS, which takes LAMMPS script to execute
Pull Request -
State: closed - Opened by paulsaxe almost 7 years ago
Labels: enhancement
#1 - First LAMMPS working version
Pull Request -
State: closed - Opened by doaa-altarawy almost 7 years ago