Commit Graph

33 Commits

Author SHA1 Message Date
Niels Müller
b56bc4b41e Fixed typo. 2016-06-22 14:48:18 +02:00
Niels Müller
e280afb076 Return iterative resisue ids from tpr files.
Since Gromacs doesn't care about the residue number in gro files, they are
not stored in the tpr files and thus have to be reproduced by hand.
This solution increases the residue index with each new molecule.
2016-06-22 14:47:24 +02:00
Niels Müller
d30de6e364 Short deplay script for pygmx. 2016-06-16 14:21:50 +02:00
Niels Müller
e9012cb25b Cleaned up setup.py & Readme 2016-06-16 14:21:27 +02:00
Niels Müller
cd562c269a Generate xtc index in pygmx.open if necessary. 2016-06-13 11:34:33 +02:00
Niels Müller
cabd68f287 Pointer was dissolved in the wrong order.
This led to wrong atom names and eventually to seg faults.
2016-06-09 10:50:16 +02:00
Niels Müller
b3f4de0567 Make filename a public attribute of XTCReader. 2016-06-07 16:21:36 +02:00
Niels Müller
9c00242e2c Module errors that collects all exceptions. 2016-06-07 16:20:38 +02:00
Niels Müller
0033cede6d Clean up __init__.py 2016-06-07 11:15:04 +02:00
Niels Müller
3c3c1edb34 Remove generated Cython files from index. 2016-06-07 11:08:04 +02:00
Niels Müller
f072cf3fb6 Import XTCReader in global package. 2016-06-06 17:00:02 +02:00
Niels Müller
208a51acfe Catch some possible seg faults when opening invalid xtc files. 2016-06-06 16:59:16 +02:00
Niels Müller
b16e4aac11 Deploy section added in README. 2016-06-06 14:19:22 +02:00
Niels Müller
98757efe13 Implemnted xtcindex file handling for XTCReader. 2016-06-06 13:57:19 +02:00
Niels Müller
8d3d09fcc9 Ignore Cython c files. 2016-06-03 13:06:56 +02:00
Niels Müller
76c7e793a6 Ignor only gromacs in root dir. 2016-06-03 12:35:10 +02:00
Niels Müller
a601636d55 Moved gromacs module from mdevaluate to pygmx 2016-06-03 12:34:36 +02:00
Niels Müller
eeb5c607f8 Remove enxio for now. 2016-06-02 13:51:51 +02:00
Niels Müller
ff92b01e3e Reduce verbosity when reading tpr files. 2016-04-23 19:13:39 +02:00
Niels Müller
9d47b23b0b Added conda skeleton 2016-04-23 19:06:15 +02:00
Niels Müller
585a0b0269 enxio is broken, don't build it for now 2016-04-23 18:22:13 +02:00
Niels Müller
38315a0269 Added MIT license file 2016-04-23 18:08:36 +02:00
Niels Müller
dd5632dca5 Updated README 2016-03-30 11:56:54 +02:00
Niels Müller
56c38cb46b Bundle commit of all recent changes on pygmx. 2016-03-30 11:52:02 +02:00
Niels Müller
435e9adaf2 Basic readme with instructions for installation. 2016-03-17 10:18:32 +01:00
Niels Müller
73061a3a53 Only change lib path 2016-03-16 15:09:59 +01:00
Niels Müller
cced8be730 Locate gromacs lib in subdirectoies of LD_LIBRARY_PATH 2016-03-16 15:07:53 +01:00
Niels Müller
21e6594c07 Use gromacs 5.1 release (instead of master) 2016-03-16 14:54:53 +01:00
Niels Müller
dbfdc6b7cd Use https adress for submodule 2016-03-16 13:11:42 +01:00
Niels Müller
4da961ab6b ignore gormacs source here 2016-03-16 13:07:40 +01:00
Niels Müller
58d5d3a6c4 First draft of a python wrapper for gromacs library 2016-03-16 13:07:02 +01:00
Niels Müller
b49941595b Gromacs source as submodule 2016-03-16 13:05:10 +01:00
Niels Müller
1566555c5d Initial files for the package 2016-03-16 13:01:22 +01:00