Pull requests: marrink-lab/vermouth-martinize

6 Open 57 Closed

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Pull requests list

Prototype for blocks and links plus RTP parser

#1 by jbarnoud was merged Oct 26, 2017 Loading…

56

Added grappa: the graph string parser

#20 by Tsjerk was merged Dec 14, 2017 Loading…

39

Add support for Martini 2.2 P WIP

#53 by jbarnoud was merged Mar 12, 2018 Loading… Reproduce functionality from current Martinize

1

28

Ignore unknown elements in make_bonds

#38 by jbarnoud was merged Jan 18, 2018 Loading…

1

Add a force field class

#32 by jbarnoud was merged Jan 18, 2018 Loading…

6

Repair mod2

#78 by jbarnoud was merged Apr 24, 2018 Loading…

6

Get rid of old and unused code

#81 by pckroon was merged May 15, 2018 Loading…

2

Add more informative error messages.

#63 by jbarnoud was merged Mar 26, 2018 Loading…

Read proper and improper dihedrals separatly

#58 by jbarnoud was merged Mar 20, 2018 Loading…

4

Graph util tests

#96 by pckroon was merged Sep 3, 2018 Loading…

19

Make PDB writer write correct CONECT records for multiple molecules

#106 by pckroon was merged Sep 12, 2018 Loading…

8

Update .travis.yml

#118 by pckroon was closed Sep 26, 2018 Loading…

1

Update deprecated option for sphinx 1.8.0

#108 by jbarnoud was closed Sep 13, 2018 Loading…

Setup logging

#112 by pckroon was merged Sep 25, 2018 Loading…

4 of 5 tasks

26

Reduce the problem size in test_gro hypothesis tests

#110 by jbarnoud was merged Sep 13, 2018 Loading…

1

Update sphinx to 1.8.0

#109 by pckroon was merged Sep 13, 2018 Loading…

[WIP] Makes Pylint happier WIP

#90 by jbarnoud was closed Jun 27, 2018 Loading…

1

Add coverage and CodeCov

#88 by pckroon was merged Jun 18, 2018 Loading…

3

Martini3

#86 by jbarnoud was merged Jun 14, 2018 Loading…

1

Coverage

#89 by pckroon was merged Jun 18, 2018 Loading…

Isomorph mapping ready for merge

#82 by pckroon was merged Jun 14, 2018 Loading…

3 tasks done

5

fix-137, remove node functionality editted.

#157 by NanduTej was merged Nov 14, 2018 Loading…

40

Add __str__ to Molecule ready for merge

#196 by pckroon was merged Sep 13, 2019 Loading…

1

10

New mapping file format and associated processor overhaul ready for merge

#172 by pckroon was merged Sep 13, 2019 Loading…

5 of 8 tasks

4

122

Add constraint propagation to ISMAGS ready for merge

#199 by pckroon was merged Sep 13, 2019 Loading…