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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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Need to add timeout
#90
tornikeo
opened
1 week ago
7
Fix fragip losing shape info by bad assignment
#89
tornikeo
closed
1 week ago
0
`fragip(i,0)=0` causing free(): invalid pointer
#88
tornikeo
closed
1 week ago
0
A simple syntax error
#87
tornikeo
opened
2 months ago
0
pqcxms not generating res files
#86
lh59281
opened
3 months ago
10
conda package maybe broken?
#85
st1553
closed
4 months ago
3
free(): invalid pointer Error
#83
Lapsis-glitch
opened
11 months ago
1
minor changes and bugfixes
#82
gorges97
closed
1 year ago
0
Unrestricted calculations
#81
peremiro
opened
1 year ago
2
Fix --prod flag in pqcxms
#80
hechth
closed
1 year ago
1
No chemical information in qcxms.out
#79
anani-a-missinou
opened
1 year ago
14
internal error inside getieeab
#78
jbarrozom
opened
1 year ago
20
Internal error - IEE can't be calculated
#76
ghost
closed
1 year ago
1
Linker Problems
#75
pluckySquid
opened
1 year ago
1
xargs issue
#74
JayTheDog
opened
1 year ago
1
Docker execution for the own compilation fails because it does not find mkl_intel_lp64 library
#72
pluckySquid
closed
1 year ago
2
fragmentation from ESI-MS
#70
registerme1963
closed
1 year ago
1
Is there a way to calculate the appearance energy of the fragments from the files generated by QCxMS?
#69
suriyaprasanths
closed
1 year ago
1
Set ORCA default settings when using ORCA 5
#64
gorges97
closed
1 year ago
0
Are there any methods to run qcxms in Nvidia GPU
#62
suriyaprasanths
closed
1 year ago
1
Deionization of compound after the ground state trajectory
#60
4psireal2
closed
1 year ago
1
I am trying to run qcxms for water and methane, but getting error
#59
suriyaprasanths
closed
1 year ago
0
Number of fragmentations (CollSec) and Number of collisions (CollNo) cant be set both!
#58
tobigithub
closed
1 year ago
1
Issue about pqcxms fails
#57
s645320041
closed
2 years ago
5
Version 5.2.1
#56
JayTheDog
closed
2 years ago
0
Version 5.2.0 update
#55
JayTheDog
closed
2 years ago
0
gzip: stdin: not in gzip format
#54
feacluster
closed
2 years ago
1
Update to tblite 0.2.x
#53
awvwgk
closed
2 years ago
0
Add examples and scripts from distribution to repository
#52
awvwgk
closed
2 years ago
0
QCxMS crashed with large molecule
#49
YuanyueLi
closed
2 years ago
4
Failed to build with GCC
#48
ysagon
closed
2 years ago
3
Allow compiling QCxMS with GCC
#47
awvwgk
closed
2 years ago
0
Update Temprun; IEE; ECOM
#44
JayTheDog
closed
3 years ago
0
Allow usage of electric fields
#42
awvwgk
closed
2 years ago
2
Add chmod +x getres (execute permission)
#41
tobigithub
closed
2 years ago
1
Fixed Temprun; Changed simMD steps for MFP MD
#38
JayTheDog
closed
3 years ago
0
CID performance patch; reduced MD times and defaults
#37
JayTheDog
closed
3 years ago
0
bugfix ORCA grid
#35
JayTheDog
closed
3 years ago
0
ORCA grid bugfix
#34
JayTheDog
closed
3 years ago
1
ORCA grid bugfix
#33
JayTheDog
closed
3 years ago
1
Enable ORCA grid settings and version control
#29
JayTheDog
closed
3 years ago
0
CID Bugfix; update MNDO
#26
JayTheDog
closed
3 years ago
0
added QCpath option
#24
JayTheDog
closed
3 years ago
0
QCxMS v5.1.1 and Orca v5.0.1 grid issue
#23
tobigithub
closed
3 years ago
7
Restaged update for tblite, cid, and main
#22
JayTheDog
closed
3 years ago
0
Tblite, main, cid rewrite
#21
JayTheDog
closed
3 years ago
0
DFT calculations under TurboMole do not recognize correct CPU core count or OMP settings
#20
tobigithub
closed
3 years ago
4
Allow for flexible distances between ion and collision gas in qcxms.in settings file [improvement]
#19
tobigithub
closed
3 years ago
2
Allow for different DFT grid sizes in qcxms.in [improvement]
#18
tobigithub
closed
3 years ago
3
Minor updates
#17
JayTheDog
closed
3 years ago
0
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