MDANSE issueshttps://code.ill.fr/scientific-software/mdanse/-/issues2018-07-03T15:01:42+02:00https://code.ill.fr/scientific-software/mdanse/-/issues/21"Save a template for new analysis" button produces an error2018-07-03T15:01:42+02:00Remi Perenon"Save a template for new analysis" button produces an error![Screen_Shot_2018-07-03_at_14.06.11](/uploads/d3ff226c9be1b15d39ff17db462c2931/Screen_Shot_2018-07-03_at_14.06.11.png)![Screen_Shot_2018-07-03_at_14.06.11](/uploads/d3ff226c9be1b15d39ff17db462c2931/Screen_Shot_2018-07-03_at_14.06.11.png)https://code.ill.fr/scientific-software/mdanse/-/issues/20"Theoretical background" does not open on MacOS2018-07-24T17:22:40+02:00Remi Perenon"Theoretical background" does not open on MacOShttps://code.ill.fr/scientific-software/mdanse/-/issues/4adding git commit id2017-04-23T17:28:08+02:00eric pellegriniadding git commit idAdding the git commit id of the version of MDANSE in use may be intersting (e.g. bug report)Adding the git commit id of the version of MDANSE in use may be intersting (e.g. bug report)eric pellegrinieric pellegrinihttps://code.ill.fr/scientific-software/mdanse/-/issues/1App frozen after opening Preferences dialog2018-06-01T14:27:48+02:00Jamie Hallhall@ill.euApp frozen after opening Preferences dialogThe application froze when the preferences dialog is opened. Tested on macos.The application froze when the preferences dialog is opened. Tested on macos.eric pellegrinieric pellegrinihttps://code.ill.fr/scientific-software/mdanse/-/issues/48Bug in NeutronDynamicTotalStructureFactor analysis2020-02-27T14:42:05+01:00Miguel Angel GonzalezBug in NeutronDynamicTotalStructureFactor analysisA factor of 2 is missing when summing the partial components (for i != j terms) to give the total F(Q,t)/S(Q,w). A possible solution is to use this code at the end of the coherent block in the finalize function:
if pair[0] =...A factor of 2 is missing when summing the partial components (for i != j terms) to give the total F(Q,t)/S(Q,w). A possible solution is to use this code at the end of the coherent block in the finalize function:
if pair[0] == pair[1]:
self._outputData["f(q,t)_coh_total"][:] += self._outputData["f(q,t)_coh_weighted_%s%s" % pair][:]
self._outputData["s(q,f)_coh_total"][:] += self._outputData["s(q,f)_coh_weighted_%s%s" % pair][:]
else:
self._outputData["f(q,t)_coh_total"][:] += 2*self._outputData["f(q,t)_coh_weighted_%s%s" % pair][:]
self._outputData["s(q,f)_coh_total"][:] += 2*self._outputData["s(q,f)_coh_weighted_%s%s" % pair][:]Remi PerenonRemi Perenonhttps://code.ill.fr/scientific-software/mdanse/-/issues/19Cannot display user definition qvectors "Cannot expand hidden root"2018-06-28T09:32:09+02:00Remi PerenonCannot display user definition qvectors "Cannot expand hidden root"![Screenshot_2018-06-27_12-31-11](/uploads/b321907e07c3a776c0c8ded7de5814e5/Screenshot_2018-06-27_12-31-11.png)![Screenshot_2018-06-27_12-31-11](/uploads/b321907e07c3a776c0c8ded7de5814e5/Screenshot_2018-06-27_12-31-11.png)https://code.ill.fr/scientific-software/mdanse/-/issues/58Compatibility issues with LAMMPS files2020-11-09T18:03:42+01:00Remi PerenonCompatibility issues with LAMMPS files- Real coordinates column name can be <x,y,z> or <x,y,z>u
- Unordered LAMMPS files are read in a totally wrong way- Real coordinates column name can be <x,y,z> or <x,y,z>u
- Unordered LAMMPS files are read in a totally wrong wayRemi PerenonRemi Perenonhttps://code.ill.fr/scientific-software/mdanse/-/issues/44Error message when display, close and reopen molecular viewer and animation2019-02-06T10:59:49+01:00Remi PerenonError message when display, close and reopen molecular viewer and animationThe problem occurs specifically under Windows OS.
Reproducible if you open a molecular viewer, animate the viewer, close the viewer and make the same operation on another viewer
![image](/uploads/6136229c5615fe58aef231c51b92accd/image....The problem occurs specifically under Windows OS.
Reproducible if you open a molecular viewer, animate the viewer, close the viewer and make the same operation on another viewer
![image](/uploads/6136229c5615fe58aef231c51b92accd/image.png)https://code.ill.fr/scientific-software/mdanse/-/issues/7Error message when viewing a RBT trajectory2018-06-04T14:55:08+02:00Stephane RolsError message when viewing a RBT trajectoryAfter loading a RBT trajectory -> Viewer-> double click on Molecular Viewer generates an error window (see attached file) NOT SYSTEMATIC... came after several manipulations: trying to generate a RBT trajectory from a traj containg only a...After loading a RBT trajectory -> Viewer-> double click on Molecular Viewer generates an error window (see attached file) NOT SYSTEMATIC... came after several manipulations: trying to generate a RBT trajectory from a traj containg only atoms...
![Capture_errormdanse](/uploads/f71e2c40223a7931f5988a8da44ee601/Capture_errormdanse.PNG)https://code.ill.fr/scientific-software/mdanse/-/issues/46Error when closing converter GUI2019-05-21T11:31:26+02:00Remi PerenonError when closing converter GUIAn errors appears and the converter plugin does not close
![Screenshot_2019-03-21_09-45-51](/uploads/be00d3078960e1fc110e307424ab8a48/Screenshot_2019-03-21_09-45-51.png)An errors appears and the converter plugin does not close
![Screenshot_2019-03-21_09-45-51](/uploads/be00d3078960e1fc110e307424ab8a48/Screenshot_2019-03-21_09-45-51.png)https://code.ill.fr/scientific-software/mdanse/-/issues/11Get MDANSE compliant with 16.04 and 18.04 ubuntu systems2018-06-04T12:07:30+02:00Remi PerenonGet MDANSE compliant with 16.04 and 18.04 ubuntu systemshttps://code.ill.fr/scientific-software/mdanse/-/issues/47GUI converters does not close2020-02-27T11:56:12+01:00Remi PerenonGUI converters does not closeWhen asking "Your analysis is performing. Do you want to close ?" in a converter GUI, if answer is "Yes", the plugin does not close.
This bug is the following of issue #46When asking "Your analysis is performing. Do you want to close ?" in a converter GUI, if answer is "Yes", the plugin does not close.
This bug is the following of issue #46https://code.ill.fr/scientific-software/mdanse/-/issues/10Implement Gromacs trajectory converter2018-07-03T15:31:45+02:00eric pellegriniImplement Gromacs trajectory convertereric pellegrinieric pellegrinihttps://code.ill.fr/scientific-software/mdanse/-/issues/29Improper behavior if first time label is not zero2018-08-01T16:11:02+02:00Remi PerenonImproper behavior if first time label is not zeroDifferent jobs (AC, CCF, DOS, DACF, DCSF, DISF, GACF, MSD, PACF, RMSD, VACF) are affectedDifferent jobs (AC, CCF, DOS, DACF, DCSF, DISF, GACF, MSD, PACF, RMSD, VACF) are affectedMiguel Angel GonzalezMiguel Angel Gonzalezhttps://code.ill.fr/scientific-software/mdanse/-/issues/35Improper behavior of RBT job2018-08-10T14:55:18+02:00Remi PerenonImproper behavior of RBT jobhttps://code.ill.fr/scientific-software/mdanse/-/issues/50Inconsistent results when using multiple atom selections2020-02-27T16:05:04+01:00Remi PerenonInconsistent results when using multiple atom selectionshttps://code.ill.fr/scientific-software/mdanse/-/issues/41Instrument resolution window freezes GUI on macOS2019-01-22T16:53:25+01:00Remi PerenonInstrument resolution window freezes GUI on macOShttps://code.ill.fr/scientific-software/mdanse/-/issues/38Interface is frozen when jobs are launched2019-02-07T20:34:54+01:00Remi PerenonInterface is frozen when jobs are launchedhttps://code.ill.fr/scientific-software/mdanse/-/issues/36Jobs cannot be launched on windows machines2018-09-13T12:25:47+02:00Remi PerenonJobs cannot be launched on windows machines![Analysis_Error](/uploads/97eea17f63a032f5bfa32b0c6fdaeaa3/Analysis_Error.png)![Analysis_Error](/uploads/97eea17f63a032f5bfa32b0c6fdaeaa3/Analysis_Error.png)https://code.ill.fr/scientific-software/mdanse/-/issues/27Jobs error messages are not explicit enough in the GUI2018-07-26T12:53:10+02:00Remi PerenonJobs error messages are not explicit enough in the GUI