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oimeitei
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quemb
QuEmb is an open-source tool for efficient quantum chemistry simulation of large molecules and solids (1D and 2D periodic systems) via bootstrap embedding technique.
Apache License 2.0
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Linting refactoring/4 remove unused code vulture
#58
mcocdawc
closed
1 week ago
3
Linting refactoring/3 manual fixes flagged by ruff
#57
mcocdawc
closed
1 week ago
3
Linting refactoring / 2 ruff safe fixes
#56
mcocdawc
closed
1 week ago
1
Linting refactoring / 1 PEP8 conformance
#55
mcocdawc
closed
1 week ago
1
Refactoring steps for linting
#54
mcocdawc
opened
2 weeks ago
0
Enable whole testsuite
#53
mcocdawc
closed
1 week ago
22
update libdmet to point to original repo
#52
mcocdawc
opened
3 weeks ago
0
Enable an automatic installation of the libdmet dependency + account for fixed bug in get_emb_eri_fast_gdf
#51
mcocdawc
closed
2 weeks ago
5
Tests failing in main
#50
mcocdawc
opened
3 weeks ago
3
WIP: Run linter
#49
mcocdawc
closed
2 weeks ago
16
Small cosmetic changes
#48
mcocdawc
closed
3 weeks ago
0
Bug fixes and unittests for kBE.
#47
ShaunWeatherly
closed
3 weeks ago
2
An update to the unittest workflow.
#46
ShaunWeatherly
closed
1 month ago
1
Feat: Add trust-region QN
#45
mscho527
closed
1 month ago
0
Conditioned DMRG unittests
#44
ShaunWeatherly
closed
1 month ago
1
Streamline scratch logic
#43
mscho527
opened
1 month ago
2
Add DMRG unit test
#42
mscho527
closed
1 month ago
1
DMRG Fragment Solver and Associated Utilities
#41
ShaunWeatherly
closed
1 month ago
3
BE-DMRG Functionality and More
#40
ShaunWeatherly
closed
1 month ago
8
Feature Freeze for Software Paper
#39
mscho527
opened
1 month ago
1
Feat: Add on-the-fly density-fitted fragment ERI transform
#38
mscho527
closed
1 month ago
5
Log levels
#37
mscho527
opened
2 months ago
1
Frozen core + Large Basis
#36
mscho527
opened
2 months ago
2
Add dependencies for docs build
#35
mscho527
closed
2 months ago
0
Add workflow to test build docs
#34
mscho527
closed
2 months ago
0
Add mixed-basis BE function to autofrag
#33
lweisburn
closed
2 months ago
1
Update examples
#32
lweisburn
closed
2 months ago
0
Add chem pot matching molecular BE tests; Minor fix for hchain_simple fragmentation
#31
mscho527
closed
2 months ago
1
Unrestricted
#30
lweisburn
closed
2 months ago
1
Prepare uccsd_eri for unrestricted bath code
#29
mscho527
closed
2 months ago
0
Conform to unittest styles
#28
mscho527
closed
2 months ago
0
Set up Github Actions for Unit test
#27
mscho527
closed
2 months ago
0
Add generic .gitignore for Python projects
#26
mscho527
closed
2 months ago
0
Add first (trivial) HF-in-HF H8 BE1 test
#25
mscho527
closed
2 months ago
0
Add unrestricted bath
#24
mscho527
closed
2 months ago
0
Add CI using pytest & Github Actions
#23
mscho527
opened
2 months ago
1
[Fix] Modify misc.libint2pyscf to conform to sphinx reST format
#22
mscho527
closed
3 months ago
0
Add docstrings for ube🍠
#21
mscho527
closed
4 months ago
0
Unrestricted - update be2puffin
#20
lweisburn
closed
4 months ago
0
fix small syntax bugs
#19
lweisburn
closed
4 months ago
0
Unrestricted
#18
lweisburn
closed
4 months ago
1
Fix: Improve ERI decision tree with informational exception
#17
mscho527
closed
6 months ago
2
Throw an exception when mf object does not have incore eri from HF calculation
#16
mscho527
closed
6 months ago
0
Debug adding aux
#15
lweisburn
closed
6 months ago
0
Minor Bug Fix: short-circuit with_df condition
#14
mscho527
closed
6 months ago
0
Fix: Evaluate oneshot energies frag-by-frag in Puffin integration functions based on #11
#13
mscho527
closed
7 months ago
0
Update `.misc.be2puffin` based on #11
#12
mscho527
closed
7 months ago
0
Adding fragment-by-fragment energy evaluation, without all rdms, for …
#11
lweisburn
closed
7 months ago
6
Feat: Add front-facing API function for Puffin integration
#10
mscho527
closed
7 months ago
1
Feat: Add UHF bath
#9
mscho527
closed
8 months ago
1
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