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molssi-seamm
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seamm_util
Utility classes and functions that support other MolSSI tools
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Bugfix: charts with multiple exes, plus units for force constants
#62
paulsaxe
closed
2 months ago
0
Added default units for viscosity and fixed a bug in handling dimensions
#61
paulsaxe
closed
3 months ago
0
Added configuration file handler
#60
paulsaxe
closed
3 months ago
0
Added temperature - energy conversions.
#59
paulsaxe
closed
3 months ago
0
Added support for URI's
#58
paulsaxe
closed
4 months ago
0
Bugfix: Floating point issues in finding duplicates in lists.
#57
paulsaxe
closed
5 months ago
0
Adding the list definition utilities, and doctests
#56
paulsaxe
closed
6 months ago
0
Removed debug printing.
#55
paulsaxe
closed
6 months ago
1
Dev
#54
paulsaxe
closed
6 months ago
0
Updated versioneer to work with changes in configparser.
#53
paulsaxe
closed
12 months ago
1
Updated for changes in Zenodo API.
#52
paulsaxe
closed
12 months ago
0
Added Energy/Temperature transformations for thermochemistry
#51
paulsaxe
closed
1 year ago
0
Adding units to support Buckingham potentials
#50
paulsaxe
closed
1 year ago
1
Added CompactJSONEncode
#49
paulsaxe
closed
1 year ago
0
Add CodeQL workflow for GitHub code scanning
#48
lgtm-com[bot]
closed
12 months ago
0
More conversions involving substance (mol) to number
#47
paulsaxe
closed
2 years ago
1
Added default units for elementary charge (e).
#46
paulsaxe
closed
2 years ago
1
Moved default units here from seamm_widgets.
#45
paulsaxe
closed
2 years ago
0
Fixed control over space between gridded plots
#44
paulsaxe
closed
2 years ago
0
Added elemental density and electron configuration
#43
paulsaxe
closed
2 years ago
1
Removed requirement for Zenodo log-in to read flowcharts.
#42
paulsaxe
closed
2 years ago
0
Bug: seamm_util/zenodo.py#L653
#41
atomsos
closed
2 years ago
1
Adding control over the database to jobs.
#40
paulsaxe
closed
3 years ago
1
Bug in seamm argument_parser.
#39
paulsaxe
opened
3 years ago
0
Added interface to the Zenodo REST api.
#38
paulsaxe
closed
3 years ago
1
Moving to the new, global command-line option handling.
#37
paulsaxe
closed
4 years ago
0
Changes for the new system classes, and moving forcefields to a global variable rather than global data structure.
#36
paulsaxe
closed
4 years ago
1
Ensure the periodicity of the structure is set.
#35
paulsaxe
closed
4 years ago
0
Adding elemental data
#34
paulsaxe
closed
4 years ago
1
Improved handling of periodic systems for visualization.
#33
paulsaxe
closed
4 years ago
1
Add a cif/mmcif writer for the system
#32
paulsaxe
closed
4 years ago
1
Adding formal charges and rigid waters
#31
paulsaxe
closed
4 years ago
2
Feature formal charges
#30
seamm
closed
4 years ago
1
Added the plotting library, based on Dictionary class.
#29
paulsaxe
closed
4 years ago
4
Update six to 1.14.0
#28
pyup-bot
closed
4 years ago
0
Pin statsmodels to latest version 0.10.2
#27
pyup-bot
closed
4 years ago
0
Pin pint to latest version 0.10.1
#26
pyup-bot
closed
4 years ago
0
Pin configargparse to latest version 1.0
#25
pyup-bot
closed
4 years ago
0
Pin yapf to latest version 0.29.0
#24
pyup-bot
closed
4 years ago
0
Pin twine to latest version 3.1.1
#23
pyup-bot
closed
4 years ago
0
Pin tox to latest version 3.14.3
#22
pyup-bot
closed
4 years ago
0
Pin sphinx to latest version 2.3.1
#21
pyup-bot
closed
4 years ago
0
Pin pytest-runner to latest version 5.2
#20
pyup-bot
closed
4 years ago
0
Pin pytest to latest version 5.3.2
#19
pyup-bot
closed
4 years ago
0
Pin flake8 to latest version 3.7.9
#18
pyup-bot
closed
4 years ago
0
Pin coverage to latest version 5.0.3
#17
pyup-bot
closed
4 years ago
0
Update statsmodels to 0.10.2
#16
pyup-bot
closed
4 years ago
0
Update six to 1.13.0
#15
pyup-bot
closed
4 years ago
1
Update scipy to 1.4.1
#14
pyup-bot
closed
4 years ago
0
Update pytz to 2019.3
#13
pyup-bot
closed
4 years ago
0
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