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Commit df46eed2 authored by Remi Perenon's avatar Remi Perenon
Browse files

Merge branch 'bugfix-cannot_open_some_gromacs_trajectories' into 'develop'

Bugfix cannot open some gromacs trajectories

See merge request !59
parents 2c292d29 4fc32911
Pipeline #7131 passed with stages
in 26 minutes and 4 seconds
version 1.4.0
--------------
* FIXED issue #54 Some Gromacs trajectories cannot be opened (due to the presence of "M" dummy atoms)
* FIXED issue #53 VASP NPT trajectories could not be opened
* FIXED issue #52 QVector circular lattice generator created an error
* FIXED issue #51 SFFSF job was accessible from MMTK trajectory and molecular viewer
......
name = 'dummy'
symbol = 'M'
mass = 0.0
......@@ -4,6 +4,7 @@ type,str,str,int,float,int,int,int,int,int,str,int,str,str,float,str,str,float,f
Cen,center,Cen,####,####,####,####,####,####,####,####,####,####,####,####,####,####,1,####,####,####,####,####,####,####,####,####,####,####,####,####,####,0,1;1;1,####,####,####,####,####,####,####,####,####
Mw,dummy,Mw,####,####,####,####,####,####,####,####,####,####,####,####,####,####,1,####,####,####,####,####,####,####,####,####,####,####,####,####,####,0,1;1;1,####,####,####,####,####,####,####,####,####
Du,dummy,Du,####,####,####,####,####,####,####,####,####,####,####,####,####,####,1,####,####,####,####,####,####,####,####,####,####,####,####,####,####,0,1;1;1,####,####,####,####,####,####,####,####,####
M,dummy,M,####,####,####,####,####,####,####,####,####,####,####,####,####,####,1,####,####,####,####,####,####,####,####,####,####,####,####,####,####,0,1;1;1,####,####,####,####,####,####,####,####,####
H,hydrogen,H,####,100,####,1,####,1,1,s,1,gas,non metal,3288.09312,1s1,http://en.wikipedia.org/wiki/Hydrogen,1,-0.00003739,0.000252723,6.3868914729E-008,1.76E-010,8.03E-009,8.20E-009,3.33E-011,1,1.0079,0.109,0.023,0.079,2.2,182.3664668,0,255;255;255,0.493002,0.322912,0.140191,0.04081,0.003038,0.105109,0.261257,0.0314236,0.577997
H1,hydrogen,H,0.5,99.985,1,1,0,1,1,s,1,gas,non metal,3288.09312,1s1,http://en.wikipedia.org/wiki/Hydrogen,1,-0.000037406,0.00025274,6.38775076E-008,1.76E-010,8.03E-009,8.20E-009,3.33E-011,1,1.007825032,0.109,0.023,0.079,2.2,182.3664668,0,1;1;1,0.493002,0.322912,0.140191,0.04081,0.003038,0.105109,0.261257,0.0314236,0.577997
H2,hydrogen,H,1,0.015,2,1,1,1,1,s,1,gas,non metal,3288.09312,1s1,http://en.wikipedia.org/wiki/Deuterium,1,0.00006671,0.0000404,1.63216E-009,5.59E-010,2.05E-010,7.64E-010,5.19E-014,1,2.014101778,0.109,0.023,0.079,2.2,182.3664668,0,1;1;1,0.493002,0.322912,0.140191,0.04081,0.003038,0.105109,0.261257,0.0314236,0.577997
......
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