molssi-seamm/mopac_step issues and pull requests

#100 - Fixed issue with transferring spin and charge to new structure

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

#100 - Fixed issue with transferring spin and charge to new structure

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

#99 - Added installer to get MOPAC and place it in seamm-mopac conda environment

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

#99 - Added installer to get MOPAC and place it in seamm-mopac conda environment

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

#98 - Added charge, spin multiplicity and active space handling

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

#98 - Added charge, spin multiplicity and active space handling

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

#97 - System handling

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

#97 - System handling

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

#96 - Results should provide table names.

Issue - State: open - Opened by seamm over 3 years ago

#96 - Results should provide table names.

Issue - State: open - Opened by seamm over 3 years ago

#95 - Updated for compatibility with the new system classes.

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

#95 - Updated for compatibility with the new system classes.

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

#94 - 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

#94 - 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

#93 - Updating for the command-line argument handling

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

#93 - Updating for the command-line argument handling

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

#92 - Switching to self._bibliography to prevent writing in flowcharts.

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

#92 - Switching to self._bibliography to prevent writing in flowcharts.

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

#91 - Ensured that coordinates are floating point numbers.

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

#91 - Ensured that coordinates are floating point numbers.

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

#90 - Formatting of text output

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

#90 - Formatting of text output

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

#89 - Scheduled weekly dependency update for week 26

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

#89 - Scheduled weekly dependency update for week 26

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

#88 - Pin coverage to latest version 5.0.3

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#88 - Pin coverage to latest version 5.0.3

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#87 - Update pint to 0.10.1

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#87 - Update pint to 0.10.1

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#86 - Update numpy to 1.18.1

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#86 - Update numpy to 1.18.1

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#85 - Pin coverage to latest version 5.0.2

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#85 - Pin coverage to latest version 5.0.2

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#84 - Update pint to 0.10

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago - 1 comment

#84 - Update pint to 0.10

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago - 1 comment

#83 - Update pillow to 7.0.0

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#82 - Pin configargparse to latest version 1.0

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#82 - Pin configargparse to latest version 1.0

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#81 - Update configargparse to 1.0

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#81 - Update configargparse to 1.0

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#80 - Pin tox to latest version 3.14.3

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#80 - Pin tox to latest version 3.14.3

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#79 - Citations

Pull Request - State: closed - Opened by seamm almost 5 years ago

#79 - Citations

Pull Request - State: closed - Opened by seamm almost 5 years ago

#78 - Pin sphinx to latest version 2.3.1

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#78 - Pin sphinx to latest version 2.3.1

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#77 - Pin coverage to latest version 5.0.1

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#77 - Pin coverage to latest version 5.0.1

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#76 - Update numpy to 1.18.0

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago - 1 comment

#76 - Update numpy to 1.18.0

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago - 1 comment

#75 - Update seamm to 0.7.1

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#75 - Update seamm to 0.7.1

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#74 - Update scipy to 1.4.1

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#74 - Update scipy to 1.4.1

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#73 - Update seamm-util to 0.7.0

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#73 - Update seamm-util to 0.7.0

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#72 - Update scipy to 1.4.0

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago - 1 comment

#72 - Update scipy to 1.4.0

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago - 1 comment

#71 - Bugfix

Pull Request - State: closed - Opened by seamm almost 5 years ago

#71 - Bugfix

Pull Request - State: closed - Opened by seamm almost 5 years ago

#70 - Pin sphinx to latest version 2.3.0

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#70 - Pin sphinx to latest version 2.3.0

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#69 - Update certifi to 2019.11.28

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#69 - Update certifi to 2019.11.28

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#68 - Pin pytest to latest version 5.3.2

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#68 - Pin pytest to latest version 5.3.2

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#67 - Pin coverage to latest version 5.0

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#67 - Pin coverage to latest version 5.0

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#66 - Update certifi to 2019.9.11

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago - 1 comment

#66 - Update certifi to 2019.9.11

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago - 1 comment

#65 - Pin configargparse to latest version 0.15.2

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#65 - Pin configargparse to latest version 0.15.2

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#64 - Update configargparse to 0.15.2

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago - 1 comment

#64 - Update configargparse to 0.15.2

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago - 1 comment

#63 - Pin tox to latest version 3.14.2

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#63 - Pin tox to latest version 3.14.2

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#62 - Pin sphinx to latest version 2.2.2

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#61 - Update certifi to 2019.11.28

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago - 1 comment

#61 - Update certifi to 2019.11.28

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago - 1 comment

#60 - Pin yapf to latest version 0.29.0

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#60 - Pin yapf to latest version 0.29.0

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#59 - Pin twine to latest version 3.1.1

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#59 - Pin twine to latest version 3.1.1

Pull Request - State: closed - Opened by pyup-bot almost 5 years ago

#58 - Pin pytest to latest version 5.3.1

Pull Request - State: closed - Opened by pyup-bot about 5 years ago

#58 - Pin pytest to latest version 5.3.1

Pull Request - State: closed - Opened by pyup-bot about 5 years ago

#57 - Update pbr to 5.4.4

Pull Request - State: closed - Opened by pyup-bot about 5 years ago

#57 - Update pbr to 5.4.4

Pull Request - State: closed - Opened by pyup-bot about 5 years ago

#56 - Pin twine to latest version 3.1.0

Pull Request - State: closed - Opened by pyup-bot about 5 years ago

#56 - Pin twine to latest version 3.1.0

Pull Request - State: closed - Opened by pyup-bot about 5 years ago

#55 - Update scipy to 1.3.3

Pull Request - State: closed - Opened by pyup-bot about 5 years ago - 1 comment

#55 - Update scipy to 1.3.3

Pull Request - State: closed - Opened by pyup-bot about 5 years ago - 1 comment

#54 - Update statsmodels to 0.10.2

Pull Request - State: closed - Opened by pyup-bot about 5 years ago

#54 - Update statsmodels to 0.10.2

Pull Request - State: closed - Opened by pyup-bot about 5 years ago

#53 - Pin pytest to latest version 5.3.0

Pull Request - State: closed - Opened by pyup-bot about 5 years ago

#53 - Pin pytest to latest version 5.3.0

Pull Request - State: closed - Opened by pyup-bot about 5 years ago

#52 - Pin twine to latest version 3.0.0

Pull Request - State: closed - Opened by pyup-bot about 5 years ago

#52 - Pin twine to latest version 3.0.0

Pull Request - State: closed - Opened by pyup-bot about 5 years ago

#51 - Pin pytest to latest version 5.2.4

Pull Request - State: closed - Opened by pyup-bot about 5 years ago

#51 - Pin pytest to latest version 5.2.4

Pull Request - State: closed - Opened by pyup-bot about 5 years ago

#50 - Pin pytest to latest version 5.2.3

Pull Request - State: closed - Opened by pyup-bot about 5 years ago

#50 - Pin pytest to latest version 5.2.3

Pull Request - State: closed - Opened by pyup-bot about 5 years ago

GitHub / molssi-seamm/mopac_step issues and pull requests