IPKM/python-pygmx
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  • 4bad380151 updated README for install instructions, setup.py installs are deprecated main Markus Rosenstihl 2025-05-23 22:19:52 +02:00
  • 03d25a44f0 add gromacs install example script Markus Rosenstihl 2025-05-23 22:11:26 +02:00
  • 3b38c45562 added requirements.txt Markus Rosenstihl 2025-05-23 22:03:07 +02:00
  • d5a43b2b6b fixed relative imports (language_level=2), need to be explicit for python3 (language_level=3) Markus Rosenstihl 2025-05-23 21:52:11 +02:00
  • a7e02ba47c Save Local Tpology with TPXReader for Gmx Whole Function Niels Müller 2019-10-25 14:06:41 +02:00
  • 92addd3148 Implement Gromacs internal Whole Procedure Niels Müller 2019-10-25 09:55:20 +02:00
  • b71961979f Update Readme Niels Müller 2019-10-25 09:54:45 +02:00
  • b8b61380c8 Include Gromacs internal function for making Frames Whole Niels Müller 2019-10-24 12:45:13 +02:00
  • fa7e3347d9 Make sure too close XTC Files. Niels Müller 2019-10-18 14:43:13 +02:00
  • a820741ec3 Clean up Code Niels Mueller 2019-10-08 15:08:52 +02:00
  • 27fc2cbbcc Remove c source from index. Niels Mueller 2019-10-08 15:05:45 +02:00
  • b0d373c9cb Enables time info for XTCReader Niels Mueller 2019-10-08 15:03:40 +02:00
  • 025cf3fe6f Add function to write/append xtc files. Niels Mueller 2019-10-08 15:01:02 +02:00
  • 47e78cce6c Change coordinates property to positions, according to mdanalysis. Niels Müller 2017-11-14 13:43:59 +01:00
  • 5030322f87 Updated readme and license, cleaning up unneeded files. Niels Müller 2017-11-14 12:39:29 +01:00
  • d178df5c7f Add function to read single xtc frmames. Niels Müller 2017-08-18 13:22:58 +02:00
  • edc1bd759a Added option to ignore timestamps when loading xtc indexfiles. Niels Müller 2017-06-30 14:34:57 +02:00
  • 2f1d2e8451 Make sure to copy the right stuff to the right place! Niels Müller 2017-04-26 13:02:03 +02:00
  • a012589184 So checks Niels Müller 2017-04-26 12:42:58 +02:00
  • 3cbbdb7c75 Deploy Script for nfsopt Niels Müller 2017-04-26 12:39:44 +02:00
  • 127c9c735f Ignore tmp install dir Niels Müller 2017-04-26 12:23:56 +02:00
  • 896b3ff900 Merge branch 'gromacs-2016' Niels Müller 2017-04-25 13:13:53 +02:00
  • 99ebc9134a Import exceptions from global module. Niels Müller 2017-04-25 13:13:15 +02:00
  • e52768e6de Improvements! Niels Müller 2017-02-02 14:01:37 +01:00
  • 9453b88a88 Removed unnecessary numpy headers. Niels Müller 2016-11-09 13:19:28 +01:00
  • b0bc90fa6c More topology handling. Niels Müller 2016-11-09 12:57:49 +01:00
  • 108200cea8 Use python array instead of numpy array for appending data. Niels Müller 2016-10-07 10:21:04 +02:00
  • 9cf16bc602 Enabled & functioning edrfile reader. Niels Müller 2016-09-27 15:45:12 +02:00
  • db06925a0d Remove redundant basedefinitions Niels Müller 2016-09-27 13:59:52 +02:00
  • 80e0519942 Fix type conversion bug in xtcreader. Niels Müller 2016-09-27 13:50:08 +02:00
  • ad482006b0 Switched to Headers fo the Gromacs-2016 branch. Niels Müller 2016-09-27 12:22:58 +02:00
  • f4e2501142 Clarified docs. Niels Müller 2016-06-27 15:29:24 +02:00
  • 00e0279948 Updated readme. Niels Müller 2016-06-27 15:28:26 +02:00
  • ac6681cc47 Setup.py Niels Müller 2016-06-22 15:23:25 +02:00
  • 64e4fe0f01 setup.py Niels Müller 2016-06-22 14:58:32 +02:00
  • dcbff4173d Update setup.py Niels Müller 2016-06-22 14:57:43 +02:00
  • b56bc4b41e Fixed typo. Niels Müller 2016-06-22 14:48:18 +02:00
  • e280afb076 Return iterative resisue ids from tpr files. Niels Müller 2016-06-22 14:47:24 +02:00
  • d30de6e364 Short deplay script for pygmx. Niels Müller 2016-06-16 14:21:50 +02:00
  • e9012cb25b Cleaned up setup.py & Readme Niels Müller 2016-06-16 14:19:27 +02:00
  • cd562c269a Generate xtc index in pygmx.open if necessary. Niels Müller 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. Niels Müller 2016-06-09 10:50:16 +02:00
  • b3f4de0567 Make filename a public attribute of XTCReader. Niels Müller 2016-06-07 16:21:36 +02:00
  • 9c00242e2c Module errors that collects all exceptions. Niels Müller 2016-06-07 16:19:39 +02:00
  • 0033cede6d Clean up __init__.py Niels Müller 2016-06-07 11:15:04 +02:00
  • 3c3c1edb34 Remove generated Cython files from index. Niels Müller 2016-06-07 11:06:12 +02:00
  • f072cf3fb6 Import XTCReader in global package. Niels Müller 2016-06-06 17:00:02 +02:00
  • 208a51acfe Catch some possible seg faults when opening invalid xtc files. Niels Müller 2016-06-06 16:59:16 +02:00
  • b16e4aac11 Deploy section added in README. Niels Müller 2016-06-06 14:19:22 +02:00
  • 98757efe13 Implemnted xtcindex file handling for XTCReader. Niels Müller 2016-06-06 13:57:19 +02:00
  • 8d3d09fcc9 Ignore Cython c files. Niels Müller 2016-06-03 13:06:56 +02:00
  • 76c7e793a6 Ignor only gromacs in root dir. Niels Müller 2016-06-03 12:35:10 +02:00
  • a601636d55 Moved gromacs module from mdevaluate to pygmx Niels Müller 2016-06-03 12:34:36 +02:00
  • eeb5c607f8 Remove enxio for now. Niels Müller 2016-06-02 13:51:51 +02:00
  • ff92b01e3e Reduce verbosity when reading tpr files. Niels Müller 2016-04-23 19:13:39 +02:00
  • 9d47b23b0b Added conda skeleton Niels Müller 2016-04-23 19:06:15 +02:00
  • 585a0b0269 enxio is broken, don't build it for now Niels Müller 2016-04-23 18:22:13 +02:00
  • 38315a0269 Added MIT license file Niels Müller 2016-04-23 18:08:36 +02:00
  • dd5632dca5 Updated README Niels Müller 2016-03-30 11:56:54 +02:00
  • 56c38cb46b Bundle commit of all recent changes on pygmx. Niels Müller 2016-03-30 11:52:02 +02:00
  • 435e9adaf2 Basic readme with instructions for installation. Niels Müller 2016-03-17 10:17:44 +01:00
  • 73061a3a53 Only change lib path Niels Müller 2016-03-16 15:09:59 +01:00
  • cced8be730 Locate gromacs lib in subdirectoies of LD_LIBRARY_PATH Niels Müller 2016-03-16 15:07:53 +01:00
  • 21e6594c07 Use gromacs 5.1 release (instead of master) Niels Müller 2016-03-16 14:54:53 +01:00
  • dbfdc6b7cd Use https adress for submodule Niels Müller 2016-03-16 13:11:42 +01:00
  • 4da961ab6b ignore gormacs source here Niels Müller 2016-03-16 13:07:40 +01:00
  • 58d5d3a6c4 First draft of a python wrapper for gromacs library Niels Müller 2016-03-16 13:07:02 +01:00
  • b49941595b Gromacs source as submodule Niels Müller 2016-03-16 13:05:10 +01:00
  • 1566555c5d Initial files for the package Niels Müller 2016-03-16 13:01:22 +01:00