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molpro
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iMolpro
GNU General Public License v3.0
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Fix missing raw string specifier
#272
pjknowles
closed
1 week ago
0
workaround : export LIBGL_ALWAYS_SOFTWARE=1 may be necessary in some cases
#271
klauspdoll
closed
1 week ago
2
molpro_input.py:587: SyntaxWarning: invalid escape sequence '\s'
#270
klauspdoll
closed
1 week ago
0
Fix #268 by parsing any whitespace instead of just space in determining electron count from geometry
#269
pjknowles
closed
2 weeks ago
0
Tabs in geometry file cause a crash
#268
pjknowles
closed
2 weeks ago
0
Add a menu function to reset the local backend
#267
pjknowles
opened
1 month ago
0
.deb is missing version information
#266
pjknowles
opened
1 month ago
0
integrated package
#265
pjknowles
closed
1 month ago
0
Fix #261 by trapping the case of corrupted vibration information in xml stream
#264
pjknowles
closed
1 month ago
0
fix 262
#263
pjknowles
closed
1 month ago
0
Redirection of stdout and stderr
#262
cchembio
closed
1 month ago
1
Crash when xml file corrupted
#261
pjknowles
closed
1 month ago
0
teach
#260
pjknowles
closed
1 month ago
0
new project, run job, "Move to", now 2 project windows are open, close window with old project name, crash
#259
klauspdoll
opened
2 months ago
1
Orbital transparency
#258
pjknowles
closed
2 months ago
0
Fix #256 by squashing old output panels before job submission
#257
pjknowles
closed
2 months ago
0
Sometimes the output panels do not update correctly when job parameters change, and the job runs very quickly
#256
pjknowles
closed
2 months ago
0
feature 146
#255
pjknowles
closed
2 months ago
1
Animation of vibrations off by default, and not forced when switching mode.
#254
pjknowles
closed
2 months ago
0
Resize jmol panels when window size changes.
#253
pjknowles
closed
2 months ago
0
adopt logging for debugging.
#252
pjknowles
closed
2 months ago
0
fix 140
#251
pjknowles
closed
2 months ago
0
Basis selection support for mixed core correlation
#250
pjknowles
opened
2 months ago
0
Implement core correlation restrictions on basis selection.
#249
pjknowles
closed
2 months ago
2
The Chemspider api no longer works
#248
pjknowles
closed
2 months ago
1
Get the correct labelling of atoms in jmol viewer
#247
pjknowles
closed
2 months ago
1
Resize jmol panels when main window size is changed
#246
pjknowles
closed
2 months ago
0
Element-specific basis selector
#245
pjknowles
closed
2 months ago
1
New project with no geometry results in warning message
#244
pjknowles
closed
2 months ago
0
Sometimes the Run Job is greyed out even if you change the input file
#243
pjknowles
closed
2 months ago
1
For new (not yet run) projects, show the viewer instead of builder by default
#242
pjknowles
closed
2 months ago
2
The builder should be square
#241
pjknowles
closed
2 months ago
0
Accelerators for zoom in should be + not shift-= as they are not the same on all keyboards
#240
pjknowles
closed
2 months ago
0
zoom menus are always greyed out.
#239
pjknowles
closed
2 months ago
1
Make input parser always succeed
#238
pjknowles
closed
2 months ago
0
Windows build is broken because of conda dependency problems
#237
pjknowles
closed
2 months ago
0
Check that installation works in vanilla user accounts on macOS, windows, linux
#236
pjknowles
closed
3 months ago
1
Add convert to z-matrix function
#235
pjknowles
closed
3 months ago
0
Add jmol documentation link to menus
#234
pjknowles
closed
3 months ago
0
Make atom labels black
#233
pjknowles
closed
3 months ago
0
wrong behaviour when clicking an existing project that has not run
#232
hjwerner
closed
2 months ago
1
iMolpro crashes if one deletes projects in iMolpro.trash manually
#231
hjwerner
closed
3 months ago
1
iMolpro_thresh files should not be shown in recent projects
#230
hjwerner
closed
3 months ago
1
Display size varies and structure not shown when a project is loaded
#229
hjwerner
closed
2 months ago
5
Add checkbox to toggle the display of atom labels
#228
pjknowles
closed
3 months ago
0
build macos hack
#227
pjknowles
closed
7 months ago
0
build macos hack
#226
pjknowles
closed
7 months ago
1
implement support for Molpro element range basis set specifications
#225
pjknowles
closed
2 months ago
0
Automated build for intel macOS produces bad binary
#224
pjknowles
closed
2 months ago
1
windows rsync
#223
pjknowles
closed
9 months ago
0
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