qcdb qcdb issues - Githubissues

qcdb / qcdb

quantum chemistry common driver and databases

BSD 3-Clause "New" or "Revised" License

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Add CodeQL workflow for GitHub code scanning

#58 lgtm-com[bot] opened 1 year ago
0
stdsuite: sdsc and new methods from psi4 work Summer 2022

#57 loriab opened 2 years ago
0
skip longest tests

#56 loriab closed 2 years ago
1
better mode control

#55 loriab closed 2 years ago
1
Fixed return type of frequency()

#54 philipmnel opened 2 years ago
0
Nov21qcdb CI

#53 loriab closed 2 years ago
19
nov 2021

#52 loriab opened 3 years ago
0
Added read options file for CFOUR

#51 philipmnel closed 3 years ago
1
formatting

#50 loriab closed 3 years ago
1
fix packaging genbas

#49 loriab closed 3 years ago
1
more manu testing and fix some strays

#48 loriab closed 3 years ago
1
Sept21qcdb

#47 loriab closed 3 years ago
1
docs stdsuite table

#46 loriab closed 3 years ago
1
May2021

#45 loriab closed 3 years ago
6
Gha names

#44 loriab opened 3 years ago
0
gha: ci 1

#43 loriab closed 3 years ago
1
setup.py, update docs, last year's stdsuite, versioneer

#42 loriab closed 3 years ago
1
nwc: cleaning testing suite

#41 vivacebelles opened 4 years ago
0
standard suite: mp2 & ccsd

#40 loriab closed 4 years ago
0
nwc: eom-harvesting & misc changes

#39 vivacebelles closed 4 years ago
7
Symmetry: native QC program vs driver

#38 vivacebelles opened 5 years ago
1
standardize fn and filenames

#37 loriab closed 5 years ago
2
the rearrangement

#36 loriab closed 5 years ago
13
Options extensions for nwchem

#35 loriab closed 5 years ago
0
lateral gradient tests

#34 zachglick closed 5 years ago
1
testing reforms

#33 loriab closed 5 years ago
2
nwc: hessian additions

#32 vivacebelles closed 5 years ago
1
nwc: relativistic options live; minor updates tce

#31 vivacebelles closed 5 years ago
0
more program energy comparisons

#30 zachglick closed 5 years ago
1
NWChem TCE ROHF-MP2 Disagreement

#29 zachglick opened 5 years ago
5
HF,MP2 Energy Testing

#28 zachglick closed 5 years ago
1
adapt qcdb runners to work with qcengine migrations

#27 loriab closed 5 years ago
1
CCSD

#26 loriab closed 5 years ago
1
Gamess Gradients

#25 zachglick closed 5 years ago
1
Nwctesting

#24 loriab closed 5 years ago
1
nwc: tce additions

#23 vivacebelles closed 5 years ago
1
fix some parsing for nwchem tce ccsd(t)

#22 loriab closed 5 years ago
1
NWC: DFT Functionals (harvest and test)

#21 vivacebelles closed 5 years ago
1
Makefp and symmetry work for gamess

#20 nuwandesilva opened 5 years ago
1
makefp and symmetry work for gamess

#19 nuwandesilva closed 5 years ago
0
NWC: QCDB | qcng interfacing for tests

#18 vivacebelles closed 5 years ago
1
Psi4 Harness

#17 zachglick closed 5 years ago
1
GAMESS Harness

#16 zachglick closed 5 years ago
1
vpt2 analysis

#15 loriab closed 5 years ago
1
Current updates

#14 vivacebelles closed 5 years ago
1
Rebased al_2019 branch: NWChem

#13 vivacebelles closed 5 years ago
1
move cfour to qcengine class

#12 loriab closed 5 years ago
1
Modernpsi3

#11 loriab closed 5 years ago
0
AL_2019

#10 vivacebelles closed 5 years ago
0
Callable Cfour DBOC

#9 zachglick closed 5 years ago
1