molssi-seamm/seamm_util issues and pull requests

#62 - Bugfix: charts with multiple exes, plus units for force constants

Pull Request - State: closed - Opened by paulsaxe about 1 month ago
Labels: bug, enhancement

#61 - Added default units for viscosity and fixed a bug in handling dimensions

Pull Request - State: closed - Opened by paulsaxe 2 months ago
Labels: bug, enhancement

#60 - Added configuration file handler

Pull Request - State: closed - Opened by paulsaxe 2 months ago
Labels: enhancement

#59 - Added temperature - energy conversions.

Pull Request - State: closed - Opened by paulsaxe 3 months ago
Labels: enhancement

#58 - Added support for URI's

Pull Request - State: closed - Opened by paulsaxe 3 months ago
Labels: enhancement

#57 - Bugfix: Floating point issues in finding duplicates in lists.

Pull Request - State: closed - Opened by paulsaxe 4 months ago
Labels: bug

#56 - Adding the list definition utilities, and doctests

Pull Request - State: closed - Opened by paulsaxe 5 months ago
Labels: enhancement

#55 - Removed debug printing.

Pull Request - State: closed - Opened by paulsaxe 5 months ago - 1 comment
Labels: bug

#54 - Dev

Pull Request - State: closed - Opened by paulsaxe 5 months ago

#53 - Updated versioneer to work with changes in configparser.

Pull Request - State: closed - Opened by paulsaxe 11 months ago - 1 comment
Labels: dependencies

#52 - Updated for changes in Zenodo API.

Pull Request - State: closed - Opened by paulsaxe 11 months ago
Labels: bug

#51 - Added Energy/Temperature transformations for thermochemistry

Pull Request - State: closed - Opened by paulsaxe over 1 year ago
Labels: enhancement

#50 - Adding units to support Buckingham potentials

Pull Request - State: closed - Opened by paulsaxe over 1 year ago - 1 comment
Labels: enhancement

#49 - Added CompactJSONEncode

Pull Request - State: closed - Opened by paulsaxe over 1 year ago

#48 - Add CodeQL workflow for GitHub code scanning

Pull Request - State: closed - Opened by lgtm-com[bot] almost 2 years ago

#47 - More conversions involving substance (mol) to number

Pull Request - State: closed - Opened by paulsaxe almost 2 years ago - 1 comment
Labels: enhancement

#46 - Added default units for elementary charge (e).

Pull Request - State: closed - Opened by paulsaxe almost 2 years ago - 1 comment
Labels: enhancement

#45 - Moved default units here from seamm_widgets.

Pull Request - State: closed - Opened by paulsaxe almost 2 years ago
Labels: enhancement

#44 - Fixed control over space between gridded plots

Pull Request - State: closed - Opened by paulsaxe about 2 years ago
Labels: enhancement

#43 - Added elemental density and electron configuration

Pull Request - State: closed - Opened by paulsaxe over 2 years ago - 1 comment
Labels: enhancement

#42 - Removed requirement for Zenodo log-in to read flowcharts.

Pull Request - State: closed - Opened by paulsaxe over 2 years ago
Labels: enhancement

#41 - Bug: seamm_util/zenodo.py#L653

Issue - State: closed - Opened by atomsos almost 3 years ago - 1 comment

#40 - Adding control over the database to jobs.

Pull Request - State: closed - Opened by paulsaxe almost 3 years ago - 1 comment
Labels: enhancement

#39 - Bug in seamm argument_parser.

Issue - State: open - Opened by paulsaxe almost 3 years ago
Labels: bug

#38 - Added interface to the Zenodo REST api.

Pull Request - State: closed - Opened by paulsaxe about 3 years ago - 1 comment
Labels: enhancement

#37 - Moving to the new, global command-line option handling.

Pull Request - State: closed - Opened by paulsaxe almost 4 years ago

#36 - 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 - 1 comment

#35 - Ensure the periodicity of the structure is set.

Pull Request - State: closed - Opened by paulsaxe about 4 years ago

#34 - Adding elemental data

Pull Request - State: closed - Opened by paulsaxe about 4 years ago - 1 comment

#33 - Improved handling of periodic systems for visualization.

Pull Request - State: closed - Opened by paulsaxe over 4 years ago - 1 comment

#32 - Add a cif/mmcif writer for the system

Pull Request - State: closed - Opened by paulsaxe over 4 years ago - 1 comment

#31 - Adding formal charges and rigid waters

Pull Request - State: closed - Opened by paulsaxe over 4 years ago - 2 comments

#30 - Feature formal charges

Pull Request - State: closed - Opened by seamm over 4 years ago - 1 comment