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qcxms
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QCxMS
Quantum mechanic mass spectrometry calculation program
https://xtb-docs.readthedocs.io/en/latest/qcxms_doc/qcxms.html
GNU Lesser General Public License v3.0
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Allow finding tblite as dependency
#16
awvwgk
closed
3 years ago
1
tblite/api/version.f90(20): error #7002: Error in opening the compiled module file.
#15
tobigithub
closed
3 years ago
2
setting of compiler options so everything is recompiled with new settings
#14
tobigithub
opened
3 years ago
4
compilation aborted for tblite/param/halogen.f90
#13
tobigithub
closed
3 years ago
6
Merge Version 5.1.1
#12
JayTheDog
closed
3 years ago
0
Update Version 5.1.1
#11
JayTheDog
closed
3 years ago
0
Allow nitrogen to react with ion
#36
tobigithub
opened
3 years ago
4
Add continuous integration workflow
#10
awvwgk
closed
3 years ago
0
Input variable validity and combination checking [Improvement]
#9
tobigithub
closed
3 years ago
1
Allow for QC path set outside [improvement]
#8
tobigithub
closed
3 years ago
2
graceful ending when no coord file is found
#7
tobigithub
closed
3 years ago
1
Underflow/overflow in wall time counter.
#6
tobigithub
closed
3 years ago
2
getres change TMPQCEIMS --> TMQCXMS
#5
tobigithub
closed
3 years ago
1
MNDO99 and N2
#4
tobigithub
closed
3 years ago
2
pqcxms idles when SCC not converged
#3
tobigithub
closed
3 years ago
2
QCxMS.v5.0.2.tar.xz release SIGSEGV, segmentation fault occurred
#2
tobigithub
closed
3 years ago
3
Initial setup scripts
#1
tobigithub
opened
3 years ago
1
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