Niels Müller
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cd562c269a
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Generate xtc index in pygmx.open if necessary.
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2016-06-13 11:34:33 +02:00 |
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Niels Müller
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cabd68f287
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Pointer was dissolved in the wrong order.
This led to wrong atom names and eventually to seg faults.
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2016-06-09 10:50:16 +02:00 |
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Niels Müller
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b3f4de0567
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Make filename a public attribute of XTCReader.
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2016-06-07 16:21:36 +02:00 |
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Niels Müller
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9c00242e2c
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Module errors that collects all exceptions.
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2016-06-07 16:20:38 +02:00 |
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Niels Müller
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0033cede6d
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Clean up __init__.py
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2016-06-07 11:15:04 +02:00 |
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Niels Müller
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3c3c1edb34
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Remove generated Cython files from index.
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2016-06-07 11:08:04 +02:00 |
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Niels Müller
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f072cf3fb6
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Import XTCReader in global package.
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2016-06-06 17:00:02 +02:00 |
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Niels Müller
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208a51acfe
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Catch some possible seg faults when opening invalid xtc files.
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2016-06-06 16:59:16 +02:00 |
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Niels Müller
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98757efe13
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Implemnted xtcindex file handling for XTCReader.
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2016-06-06 13:57:19 +02:00 |
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Niels Müller
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8d3d09fcc9
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Ignore Cython c files.
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2016-06-03 13:06:56 +02:00 |
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Niels Müller
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a601636d55
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Moved gromacs module from mdevaluate to pygmx
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2016-06-03 12:34:36 +02:00 |
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Niels Müller
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eeb5c607f8
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Remove enxio for now.
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2016-06-02 13:51:51 +02:00 |
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Niels Müller
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ff92b01e3e
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Reduce verbosity when reading tpr files.
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2016-04-23 19:13:39 +02:00 |
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Niels Müller
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56c38cb46b
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Bundle commit of all recent changes on pygmx.
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2016-03-30 11:52:02 +02:00 |
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Niels Müller
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21e6594c07
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Use gromacs 5.1 release (instead of master)
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2016-03-16 14:54:53 +01:00 |
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Niels Müller
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58d5d3a6c4
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First draft of a python wrapper for gromacs library
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2016-03-16 13:07:02 +01:00 |
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