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hjkgrp
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jobmanager
GNU General Public License v3.0
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Fails to do geometry check after SCF recovery
#39
dbkchu
opened
1 month ago
0
[pre-commit.ci] pre-commit autoupdate
#38
pre-commit-ci[bot]
closed
1 month ago
1
Update CI.yaml
#37
dbkchu
closed
2 months ago
1
Psi4 Workflow Documentation and Streamlining
#36
aarongarrison
closed
2 months ago
1
Remove last broken in place reference
#35
dbkchu
closed
2 months ago
0
Update main with new algorithm for finding calcs
#34
dbkchu
closed
3 months ago
0
Ensure dev is up-to-date with main
#33
dbkchu
closed
3 months ago
0
Updated algorithm for finding files
#32
dbkchu
closed
3 months ago
0
Cache results dictionary via a json file
#31
dbkchu
closed
3 months ago
0
[pre-commit.ci] pre-commit autoupdate
#30
pre-commit-ci[bot]
closed
3 months ago
0
increase efficiency of check_queues
#29
dbkchu
closed
3 months ago
0
Fix find_calcs function
#28
dbkchu
closed
3 months ago
0
update dev from main
#27
dbkchu
closed
3 months ago
0
add check_queue to remove queues that do not follow the rules
#26
davut-m
closed
3 months ago
0
Update oop branch from dev
#25
dbkchu
closed
3 months ago
0
add check if optim.xyz is empty
#24
dbkchu
closed
3 months ago
1
Updates for use on Supercloud
#23
dbkchu
closed
3 months ago
0
[pre-commit.ci] pre-commit autoupdate
#22
pre-commit-ci[bot]
closed
5 months ago
0
simple_resub restarts from initial geometry
#21
dbkchu
opened
5 months ago
2
Adding documentation to the Psi4 workflow
#20
aarongarrison
closed
5 months ago
1
Errors out if jobscript is found but no input file exists
#19
dbkchu
opened
5 months ago
1
Default input/jobscript
#18
dbkchu
opened
5 months ago
0
Errors out when scf fails before first geometry cycle is complete
#17
dbkchu
closed
3 months ago
3
write_jobscript does not account for parallel environment
#16
dbkchu
opened
6 months ago
0
Io updates davut
#15
dbkchu
closed
6 months ago
0
merge dev updates to main
#14
dbkchu
closed
6 months ago
1
update dev branch with psi4 updates
#13
dbkchu
closed
6 months ago
0
Find calcs by xyz file
#12
dbkchu
closed
6 months ago
1
Merge pre-commit updates into io_updates branch
#11
dbkchu
closed
7 months ago
1
correction on test_spinchargeChecker and check job before submitting
#10
dbkchu
closed
7 months ago
0
Linter
#9
ralf-meyer
closed
7 months ago
2
Add missing import
#8
dbkchu
closed
7 months ago
0
Packaging
#7
ralf-meyer
closed
7 months ago
0
Initial commit of load molden
#6
ralf-meyer
closed
6 months ago
4
iodata has significant version restrictions (python = 3.6 or 3.7)
#5
dbkchu
closed
6 months ago
2
updated README files
#4
dbkchu
closed
1 year ago
1
More detailed README files
#3
dbkchu
closed
1 year ago
0
Undesirable behavior to fix
#2
dbkchu
opened
1 year ago
1
update CI to python 3.10
#1
dbkchu
closed
1 year ago
2