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Yusuf Hamied Department of Chemistry
Hunter Group
SSIPtools
MEPSGen
nwchemcmlutils
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Tags give the ability to mark specific points in history as being important
3.0.1
7ba06581
·
Skip certain tests under windows
·
Apr 17, 2021
Release:
3.0.1
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3.0.0
22191d37
·
More fixes towards
#15
·
Apr 17, 2021
Release:
3.0.0
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3.0.0.a3
31ad8c90
·
update to use ZIGGY defaults if no options are specified in CLI.
·
Dec 18, 2020
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3.0.0.a2
ca9b689d
·
update parameters for calculation run.
·
Jul 24, 2020
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3.0.0.a1
0640ca0c
·
update structure of option set up to store information in JSON files.
·
Apr 16, 2020
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2.6.3
ba77d53d
·
update to use autoz.
·
Nov 07, 2019
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2.6.2
cc82477a
·
update to write structure initial structure out if no geometry optimisation is done.
·
Oct 11, 2019
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2.6.1
57513a91
·
update the method names.
·
Oct 11, 2019
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2.6.0
c1806eec
·
update version.
·
Oct 11, 2019
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2.5.3
b4961f88
·
update to path used for ziggy.
·
Sep 04, 2019
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2.5.2
5e3b6300
·
increment version.
·
Sep 03, 2019
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2.5.1
4382a311
·
update to submit to himem queue, and up the memory accordingly.
·
Aug 19, 2019
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2.4.0
915207a5
·
increase padding around molecule in trisurf calc to make sure outer surfaces...
·
Aug 03, 2019
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2.3.1
39c568c2
·
increment version.
·
Jul 21, 2019
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2.3.0
b4710391
·
increment version.
·
Jul 21, 2019
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2.2.0
3120b9ab
·
update python path and move matplotlib imports to plot method.
·
Jun 16, 2019
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2.1.4
1e7a9203
·
update defaults to be per CPU.
·
Apr 03, 2019
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2.1.3
090ea761
·
update default number of cycles for geometry optimisation.
·
Mar 13, 2019
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2.1.2
3cc5f6a8
·
bug fix to ensure proper updating of python path.
·
Mar 11, 2019
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2.1.1
91cc2814
·
update verisonand walltime.
·
Feb 25, 2019
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