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Releases: molssi-seamm/seamm_util

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

22 Aug 14:35
66aaa3f
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  • Add units for force constants (kJ/mol/Å^2,...)
  • Fixed an issue naming axes in plots with multiple axes

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

02 Aug 14:56
77d391b
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  • Added more default units: dynamic viscosity (cP, etc) and kinematic viscosity (cSt, etc)
  • Fixed a bug handling unit dimensions since the order changed in Pint. Now they are put in a standard alphabetical order.

Added configuration file handler

25 Jul 18:01
25a836d
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  • Added a configuration file handler that preserves comments in the file so that documentation is not stripped.

Added temperature-energy conversions

15 Jul 18:27
e458224
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  • Added conversions from temperature units, like K, to energy, like kJ/mol and vice versa.
  • Used more of the Pint contexts, which should allow wavenumbers to frequency, etc.

Added support for URI's for files

27 Jun 13:39
7c29f30
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  • Now recognize URI's in the form local:path/to/file
  • An optional URI handler can be passed in to resolve such URI's.

Bugfix: Handling of duplicates in lists defined in the GUI

05 Jun 18:01
4c20d30
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  • Roundoff in floating point numbers caused some duplicates to be missed. The code now checks for duplicates in a more robust way. This affected lists in the GUI, such as the points in an Energy Scan step.

Added utility for handling list definitions

30 Apr 21:51
88a06b2
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  • Add list_definition.py with parse_list()
  • Updated makefile for doctests.

Removed debug printing left accidentally

26 Apr 14:57
2e2e00d
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Merge pull request #55 from molssi-seamm/dev

Removed debug printing.

Moving user preferences to ~/.seamm.d

22 Apr 19:55
c73e908
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  • To better support Docker, moving ~/.seammrc to ~/.seamm.d/seamrc
  • Moved seamm.ini from ~/SEAMM to ~/seamm.d since it only contains personal preferences.

Internal update

12 Nov 16:32
854ff9a
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  • Versioneer needed to be updated to account for changes in configparser.