molssi-seamm/seamm issues and pull requests

#178 - Bugfix: removed debug printing in the flowchart

Pull Request - State: closed - Opened by paulsaxe 24 days ago
Labels: bug

#177 - Enhancement: subflowcharts and menus handling flowcharts

Pull Request - State: closed - Opened by paulsaxe 26 days ago
Labels: enhancement

#176 - Improvements in opening flowcharts

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

#175 - Bugfix: Issue changing units for some parameters

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

#174 - Bugfix: Error using variable in stucture handling

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

#173 - Enhancements to line graphs

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

#172 - Updating standard parameters for systems and configurations

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

#171 - Allows capital letters in variables and columns for results

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

#170 - Added support for using local data files.

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

#169 - Bugfix: error saving Results table

Pull Request - State: closed - Opened by paulsaxe 6 months ago
Labels: bug

#168 - Bugfix: Error when clicking "Cancel" on some dialogs

Pull Request - State: closed - Opened by paulsaxe 6 months ago
Labels: bug, enhancement

#167 - Bugfix: JSON checkbox in Results tab not set correctly.

Pull Request - State: closed - Opened by paulsaxe 7 months ago
Labels: bug

#166 - Adding time to Results.json

Pull Request - State: closed - Opened by paulsaxe 7 months ago
Labels: enhancement

#165 - Add JSON option for outputting results

Pull Request - State: closed - Opened by paulsaxe 7 months ago
Labels: enhancement

#164 - Fixed typo...

Pull Request - State: closed - Opened by paulsaxe 7 months ago

#163 - Moved ~/.seammrc to ~/.seamm.d/seammrc

Pull Request - State: closed - Opened by paulsaxe 7 months ago
Labels: enhancement

#162 - Move ~/SEAMM/seamm.init to the new ~/.seamm.d directory

Issue - State: closed - Opened by paulsaxe 7 months ago

#161 - Location of ~/.seammrc is an issue for Docker

Issue - State: closed - Opened by paulsaxe 7 months ago

#160 - Unable to submit files with job

Issue - State: closed - Opened by paulsaxe 8 months ago
Labels: bug

#159 - Corrected issue with citations in development versions

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

#158 - Moving execution to seams-exec

Pull Request - State: closed - Opened by paulsaxe 12 months ago - 1 comment
Labels: enhancement

#157 - Moving ~/.seammrc to ~/.seamm.d/seammrc to allow running in containers.

Pull Request - State: closed - Opened by paulsaxe 12 months ago - 1 comment
Labels: enhancement

#156 - Bugfix: running flowcharts from the commandline.

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

#155 - Allowing running flowchart.flow in the current directory

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

#154 - Update for handling changes in Zenodo API

Pull Request - State: closed - Opened by paulsaxe about 1 year ago - 1 comment
Labels: bug

#153 - Bugfix: crash accessing the Dashboard at very beginning.

Pull Request - State: closed - Opened by paulsaxe about 1 year ago - 1 comment
Labels: bug

#152 - Updating for changes in configparser.

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

#151 - Extending and cleaning up handling of configurations

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

#150 - Bugfix: keeping the current name when updating a system.

Pull Request - State: closed - Opened by paulsaxe about 1 year ago - 1 comment
Labels: bug

#149 - Added units to headers in tables

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

#148 - Added support for keyed columns in table output

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

#147 - Store non-scalar results as JSON in tables and the database.

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

#146 - Fixed bugs with dashboards and projects in job dialog.

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

#145 - Improved handling of errors contacting Dashboards.

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

#144 - Bugfix: missing directories when executing simulation engines

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

#143 - Enhancements for thermal conductivity

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

#142 - Fixed problem running standalone if the description was missing.

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

#141 - Bugfix: minor issue with formatting of dates in Job.out.

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

#140 - Support for JobServer running independent jobs

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

#139 - Improvement for running jobs

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

#138 - Improved handling of structures and simulations.

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

#137 - Add CodeQL workflow for GitHub code scanning

Pull Request - State: closed - Opened by lgtm-com[bot] almost 2 years ago - 1 comment

#136 - Improvements to simplify plug-ins and the cookie cutter

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

#135 - Added support for handling properties the database.

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

#134 - Fixed bug with name of parser.

Pull Request - State: closed - Opened by paulsaxe about 2 years ago - 1 comment
Labels: bug

#133 - Enhancements for opening flowcharts

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

#132 - Adding support for combined bandstructure/DOS graphs.

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

#131 - Error if file does not exist

Issue - State: closed - Opened by janash over 2 years ago

#130 - Add a --version argument to print version and stop.

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

#129 - Improved printing when there are issues connecting to the dashboard

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

#128 - Improving the error messages when there are problems with the Dashboard.

Pull Request - State: closed - Opened by paulsaxe over 2 years ago - 3 comments

#127 - Corrected command line parsing and added double-click open

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

#126 - Fixed bug with ctrl-plus accelerator on Linux

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

#125 - Control over font sizes.

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

#124 - Bugfix: credentials for dashboards and flowchart directory.

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

#123 - Scheduled weekly dependency update for week 05

Pull Request - State: closed - Opened by pyup-bot almost 3 years ago - 1 comment

#122 - Now handles command-line arguments and files.

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

#121 - Scheduled weekly dependency update for week 04

Pull Request - State: closed - Opened by pyup-bot almost 3 years ago - 2 comments

#120 - Scheduled weekly dependency update for week 03

Pull Request - State: closed - Opened by pyup-bot almost 3 years ago - 2 comments

#119 - Fixed bug introduced with missing results.

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

#118 - Bump pillow from 8.4.0 to 9.0.0

Pull Request - State: closed - Opened by dependabot[bot] almost 3 years ago - 2 comments
Labels: dependencies

#117 - Cleaned up printing; fixed bugs if there is no active system

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

#116 - Working directly with the datastore and job submission

Pull Request - State: closed - Opened by paulsaxe about 3 years ago - 2 comments
Labels: enhancement

#115 - Installation does not install OpenBabel.

Issue - State: closed - Opened by paulsaxe about 3 years ago - 1 comment
Labels: bug

#114 - Allowing jobs to control which database they use.

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

#113 - Lack of clean-layout menu button and shortcut keys for subflowcharts

Issue - State: closed - Opened by SinaMostafanejad about 3 years ago - 1 comment

#112 - Bugfixes

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

#111 - Bump pillow from 8.3.0 to 8.3.2

Pull Request - State: closed - Opened by dependabot[bot] about 3 years ago - 1 comment
Labels: dependencies

#110 - Scheduled weekly dependency update for week 36

Pull Request - State: closed - Opened by pyup-bot about 3 years ago - 1 comment

#109 - Version query option

Issue - State: closed - Opened by SinaMostafanejad about 3 years ago - 1 comment

#108 - Added publishing to and retrieving from Zenodo.

Pull Request - State: closed - Opened by paulsaxe over 3 years ago - 2 comments
Labels: enhancement

#107 - Question about Python version for RDKit install

Issue - State: closed - Opened by janash over 3 years ago - 4 comments

#106 - Added metadata for Zenodo DOI.

Pull Request - State: closed - Opened by paulsaxe over 3 years ago

#105 - Added Zenodo DOI to SEAMM reference.

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

#104 - Generalized system handling

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

#103 - Added digests to flowcharts and UUIDs for jobs

Pull Request - State: closed - Opened by paulsaxe over 3 years ago - 1 comment

#102 - Scheduled weekly dependency update for week 27

Pull Request - State: closed - Opened by pyup-bot over 3 years ago - 1 comment

#101 - Scheduled weekly dependency update for week 26

Pull Request - State: closed - Opened by pyup-bot over 3 years ago - 2 comments

#100 - Scheduled weekly dependency update for week 25

Pull Request - State: closed - Opened by pyup-bot over 3 years ago - 2 comments

#99 - Scheduled weekly dependency update for week 24

Pull Request - State: closed - Opened by pyup-bot over 3 years ago - 2 comments

#98 - Bump pillow from 8.1.2 to 8.2.0

Pull Request - State: closed - Opened by dependabot[bot] over 3 years ago - 2 comments
Labels: dependencies

#97 - Scheduled weekly dependency update for week 23

Pull Request - State: closed - Opened by pyup-bot over 3 years ago - 1 comment

#96 - Moved the argparser to seamm_util

Pull Request - State: closed - Opened by seamm over 3 years ago - 1 comment

#95 - Preparing for conda-forge and switching from yap to black.

Pull Request - State: closed - Opened by paulsaxe over 3 years ago - 1 comment

#94 - Scheduled weekly dependency update for week 18

Pull Request - State: closed - Opened by pyup-bot over 3 years ago - 1 comment

#93 - Scheduled weekly dependency update for week 17

Pull Request - State: closed - Opened by pyup-bot over 3 years ago - 2 comments

#92 - Bump pillow from 7.2.0 to 8.1.1

Pull Request - State: closed - Opened by dependabot[bot] over 3 years ago - 2 comments
Labels: dependencies

#91 - Closes Issue#90: problem with adding two or more steps to a flowchart.

Pull Request - State: closed - Opened by paulsaxe over 3 years ago - 1 comment

#90 - Error adding second step to a flowchart

Issue - State: closed - Opened by paulsaxe over 3 years ago
Labels: bug

#89 - Scheduled weekly dependency update for week 09

Pull Request - State: closed - Opened by pyup-bot over 3 years ago - 1 comment

#88 - Scheduled weekly dependency update for week 08

Pull Request - State: closed - Opened by pyup-bot almost 4 years ago - 2 comments

#87 - Scheduled weekly dependency update for week 07

Pull Request - State: closed - Opened by pyup-bot almost 4 years ago - 2 comments

#86 - Scheduled weekly dependency update for week 06

Pull Request - State: closed - Opened by pyup-bot almost 4 years ago - 2 comments

#85 - Updated for the new system classes.

Pull Request - State: closed - Opened by paulsaxe almost 4 years ago - 2 comments
Labels: enhancement

#84 - Option handling

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

#83 - Changes to support citations better.

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

#82 - Expanded results panel to handle both a calculation and method

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

#81 - 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

#80 - Fixed bug checking for expressions in zero-length strings.

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

#79 - Added PeriodicTable and fixed bugs with enumerations.

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

GitHub / molssi-seamm/seamm issues and pull requests