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BoothGroup
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Vayesta
A Python package for wave function-based quantum embedding
Apache License 2.0
32
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7
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CodeCov Fix Attempt
#123
cjcscott
closed
1 year ago
1
RIRPA Optimisations and Bath Construction
#122
cjcscott
closed
1 year ago
4
CCSDt' interface (and general EBCC interface updates)
#121
cjcscott
closed
1 year ago
1
Adds occupation tolerance option for DMET cluster DM. Fixes EDMET docs example.
#120
basilib
closed
1 year ago
4
cRPA Screening and external RPA corrections
#119
cjcscott
closed
1 year ago
4
Variational embedding
#118
abhishekkhedkar09
closed
1 year ago
3
Update RDM energy in examples
#117
basilib
closed
1 year ago
0
updated the ci no couplings for pygnme update, and unequal active spaces
#116
abhishekkhedkar09
closed
1 year ago
0
Update 2D PBC ref values for finite bath
#115
basilib
closed
1 year ago
1
Changes ebcc dependency to pip wheel
#114
obackhouse
closed
1 year ago
1
Force SciPy <= 1.10.0
#113
obackhouse
closed
1 year ago
1
Add logo.txt to MANIFEST.in
#112
obackhouse
closed
1 year ago
1
Fragment-level population analysis
#111
cjcscott
closed
12 months ago
1
Symmetry controls
#110
cjcscott
opened
1 year ago
1
Formatting experiment
#109
obackhouse
closed
1 year ago
12
Corrfunc orb filtering
#108
cjcscott
closed
1 year ago
1
Added informative error message when encountering pyscf space_group_symmetry bug.
#107
cjcscott
closed
1 year ago
2
PBC error when using space_group_symmetry=True
#106
cjcscott
closed
1 year ago
1
Clean up examples
#105
basilib
closed
1 year ago
2
Adds bare run, drops 3.7, adds 3.11 to CI
#104
obackhouse
closed
1 year ago
9
Adds option to calculate in-cluster CCSD and FCI moments via Dyson
#103
basilib
closed
1 year ago
12
added level shift, diis space... options to CCSD
#102
abhishekkhedkar09
closed
1 year ago
2
Invalid syntax in example
#101
obackhouse
closed
1 year ago
0
Invalid syntax in quickstart script
#100
obackhouse
closed
1 year ago
1
Fix SCMF/python 3.11 support
#99
cjcscott
closed
1 year ago
0
Deleting old files and commented code
#98
maxnus
closed
1 year ago
3
Update setup configuration for PEP 518
#97
obackhouse
closed
1 year ago
3
Import cleaning
#96
obackhouse
closed
1 year ago
12
Deprecation and cleanup
#95
obackhouse
closed
1 year ago
20
Adds a license
#94
obackhouse
closed
1 year ago
1
UFCI different norbs in spin channels
#93
cjcscott
closed
1 year ago
1
Solver update
#92
cjcscott
closed
1 year ago
3
SCMF test failures
#91
cjcscott
closed
1 year ago
7
`t_as_lambda` option control
#89
cjcscott
opened
1 year ago
3
Fix dissociated H2 test.
#88
cjcscott
closed
1 year ago
2
Added level shift, damping options for CCSD
#87
abhishekkhedkar09
closed
1 year ago
6
Added some CCSD solver options
#86
abhishekkhedkar09
closed
1 year ago
1
Fix fci init_guess
#85
cjcscott
closed
1 year ago
4
Enforce incore ERIs when cluster has no excitations in one spin channel.
#84
cjcscott
closed
1 year ago
2
Errors when running UHF AFM states with density fitting and minimal fragments
#83
cjcscott
opened
1 year ago
5
UHF on the 1D Hubbard model
#82
cjcscott
closed
1 year ago
1
Run tests for PRs to all branches.
#81
cjcscott
closed
1 year ago
3
Fix afm single site
#80
cjcscott
closed
1 year ago
2
Adds new logo
#78
maxnus
closed
1 year ago
3
RIRPA AGW updates
#77
cjcscott
closed
1 year ago
2
Fix MPI communication for ERIs larger than 2^31 bytes
#76
basilib
closed
1 year ago
4
Disables test
#75
obackhouse
closed
1 year ago
1
Update rotational symmetry for pyscf compatitbility
#72
basilib
closed
1 year ago
2
Disable doc build for scheduled runs
#71
obackhouse
closed
1 year ago
1
Enable nightly testing
#70
obackhouse
closed
1 year ago
0
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