Commit Graph

16 Commits

Author SHA1 Message Date
cd562c269a Generate xtc index in pygmx.open if necessary. 2016-06-13 11:34:33 +02:00
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
b3f4de0567 Make filename a public attribute of XTCReader. 2016-06-07 16:21:36 +02:00
9c00242e2c Module errors that collects all exceptions. 2016-06-07 16:20:38 +02:00
0033cede6d Clean up __init__.py 2016-06-07 11:15:04 +02:00
3c3c1edb34 Remove generated Cython files from index. 2016-06-07 11:08:04 +02:00
f072cf3fb6 Import XTCReader in global package. 2016-06-06 17:00:02 +02:00
208a51acfe Catch some possible seg faults when opening invalid xtc files. 2016-06-06 16:59:16 +02:00
98757efe13 Implemnted xtcindex file handling for XTCReader. 2016-06-06 13:57:19 +02:00
8d3d09fcc9 Ignore Cython c files. 2016-06-03 13:06:56 +02:00
a601636d55 Moved gromacs module from mdevaluate to pygmx 2016-06-03 12:34:36 +02:00
eeb5c607f8 Remove enxio for now. 2016-06-02 13:51:51 +02:00
ff92b01e3e Reduce verbosity when reading tpr files. 2016-04-23 19:13:39 +02:00
56c38cb46b Bundle commit of all recent changes on pygmx. 2016-03-30 11:52:02 +02:00
21e6594c07 Use gromacs 5.1 release (instead of master) 2016-03-16 14:54:53 +01:00
58d5d3a6c4 First draft of a python wrapper for gromacs library 2016-03-16 13:07:02 +01:00