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Issues list

Sign Error with frequency_analysis function
#198 by coltonbh was closed Mar 19, 2024
1
[PYSCF] Geometry Optimisation - No message of failing to converge within the maxsteps
#191 by calvinp0 was closed Jun 5, 2024
2
optimizeGeometry doesn't converge, although optimization seems okay
#190 by corinwagen was closed Jan 24, 2024
2
Hessian update after rejected step
#181 by annulen was closed Nov 13, 2023
4
versioneer does not work with Python 3.12
#173 by sunqm was closed Dec 1, 2023
Rebuild coordinate system may fail for PrimitiveInternalCoordinates
#160 by jsjyhzy was closed Sep 10, 2023
3
xTB support request
#158 by licheng-xu-echo was closed Aug 15, 2023
7
Add option to allow success on reaching maxiter
#156 by jchodera was closed Sep 10, 2023
2
Using all the cores while minimizing the structure
#137 by 1heman was closed Oct 11, 2022
1
[BUG] Running Transition=True fails with geometric_run_json
#135 by coltonbh was closed Sep 28, 2022
1
1
[BUG] Logging configuration update causes issue in default case of no logging configured
#130 by coltonbh was closed Dec 14, 2022
1
6
New minor release?
#128 by robertodr was closed Oct 17, 2022
5
ORCA support request
#122 by chrinide was closed Aug 15, 2023
4
Virtual site
#115 by Anthoni-Alcaraz was closed Aug 15, 2023
7
Cryptic error messages when trying to constrain linear torsions
#114 by trevorgokey was closed Jul 5, 2020
1
"pip install geometric" installs an outdated version, incompatible with recent pyscf
#111 by alexmir18 was closed Jun 9, 2020
1
Failed on creating a new Cartesian with the old Cartesian and the different in internal coordinate
#99 by chenruduan was closed Oct 15, 2019
4
Do geometric.internal.MultiDihedral constraints work?
#98 by jminuse was closed Sep 26, 2019
2
TURBOMOLE support?
#97 by mkrompiec was closed Jul 5, 2020
12
Duplicate logging information
#95 by dgasmith was closed May 28, 2019
4
OpenMM warning log
#92 by dgasmith was closed May 28, 2019
6
Use of os.exit makes geomeTRIC unusable in pipelines
#90 by dgasmith was closed May 10, 2019
1
2
Bug for constraints type "xyz" in run_json.py
#85 by yudongqiu was closed Apr 20, 2019
3
TypeError when calling geomeTRIC from pyscf
#84 by xptree was closed Apr 18, 2019
4
geomeTRIC no longer producing .xyz file
#75 by CRingrose94 was closed Apr 15, 2019
3
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