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Pull requests: marrink-lab/vermouth-martinize

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Pull requests list

Fix grapa basics and add tests
#28 by jbarnoud was merged Jan 13, 2018 Loading… updated Jan 13, 2018
1
1
Fix tests that were improperly failing
#40 by jbarnoud was merged Feb 5, 2018 Loading… updated Feb 6, 2018
8
Entry point
#33 by jbarnoud was merged Feb 5, 2018 Loading… updated Feb 6, 2018
43
Ignore unknown elements in make_bonds
#38 by jbarnoud was merged Jan 18, 2018 Loading… updated Feb 6, 2018
1
Add a force field class
#32 by jbarnoud was merged Jan 18, 2018 Loading… updated Feb 6, 2018
6
Add and fix some comments
#18 by jbarnoud was merged Oct 28, 2017 Loading… updated Feb 6, 2018
Fix reading CONNECT record in PDB files
#30 by jbarnoud was merged Jan 15, 2018 Loading… updated Feb 6, 2018
Some more tests for grappa
#29 by jbarnoud was merged Jan 15, 2018 Loading… updated Feb 6, 2018
2
Added grappa: the graph string parser
#20 by Tsjerk was merged Dec 14, 2017 Loading… updated Feb 6, 2018
39
Do mapping
#3 by pckroon was merged Nov 21, 2017 Loading… updated Feb 6, 2018
19
Networkx 2.1 compliance.
#39 by pckroon was merged Feb 7, 2018 Loading… updated Feb 7, 2018
7
Create LICENSE
#46 by pckroon was merged Feb 9, 2018 Loading… updated Feb 9, 2018 Release 1.0
3
Prepare the repo for opening
#56 by jbarnoud was merged Feb 16, 2018 Loading… updated Feb 16, 2018 Make repo public
6
Add more options to martinize2
#65 by jbarnoud was merged Mar 27, 2018 Loading… updated Mar 28, 2018
1
Setup and fix some tests
#62 by jbarnoud was merged Mar 26, 2018 Loading… updated Mar 28, 2018
11
Implement Elnedyn
#64 by jbarnoud was merged Mar 27, 2018 Loading… updated Mar 28, 2018
34
Elastic network
#54 by jbarnoud was merged Mar 26, 2018 Loading… updated Mar 28, 2018 Reproduce functionality from current Martinize
41
Add more informative error messages.
#63 by jbarnoud was merged Mar 26, 2018 Loading… updated Mar 28, 2018
Read proper and improper dihedrals separatly
#58 by jbarnoud was merged Mar 20, 2018 Loading… updated Mar 28, 2018
4
Add support for Martini 2.2 P WIP
#53 by jbarnoud was merged Mar 12, 2018 Loading… updated Mar 28, 2018 Reproduce functionality from current Martinize
1
28
[WIP] Secondary structures with DSSP WIP
#41 by jbarnoud was merged Mar 11, 2018 Loading… updated Mar 28, 2018
4 of 7 tasks
Reproduce functionality from current Martinize
70
Add coverage and CodeCov
#88 by pckroon was merged Jun 18, 2018 Loading… updated Jun 18, 2018
3
Read more than one mapping per mapping file
#101 by jbarnoud was merged Sep 20, 2018 Loading… updated Sep 20, 2018
9
Fix the -write-* debug options in martinize2
#113 by jbarnoud was merged Sep 19, 2018 Loading… updated Sep 20, 2018
1
Martinize2 writes the command and version in the ITP
#107 by jbarnoud was merged Sep 18, 2018 Loading… updated Sep 20, 2018
2
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