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NWChemEx
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Chemist
Library for describing chemical systems
https://nwchemex.github.io/Chemist/
Apache License 2.0
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Wf redesign
#418
ryanmrichard
opened
21 hours ago
0
Exposes the Charges piece of Nuclei to Python
#417
ryanmrichard
closed
2 months ago
2
Better Atom Printing
#416
ryanmrichard
closed
3 months ago
1
adds the ability to access fragments
#415
ryanmrichard
closed
3 months ago
1
Ability to get fragment indices
#414
ryanmrichard
closed
3 months ago
1
pulls ConnectivityTable out of storage
#413
ryanmrichard
closed
3 months ago
2
Fragmented python
#412
ryanmrichard
closed
3 months ago
1
`-Wall` Compliant
#411
jwaldrop107
closed
3 months ago
1
FragmentedChemicalSystem Class
#410
ryanmrichard
closed
3 months ago
0
Chemical system view
#409
ryanmrichard
closed
3 months ago
3
FragmentedMolecule Class
#408
ryanmrichard
closed
4 months ago
0
Clang patch
#407
jwaldrop107
closed
4 months ago
1
MoleculeView Class
#406
ryanmrichard
closed
4 months ago
1
Clear Clang Warnings
#405
jwaldrop107
closed
4 months ago
1
Adds the FragmentedNuclei Class
#404
ryanmrichard
closed
4 months ago
0
Adds NucleiUnion
#403
ryanmrichard
closed
4 months ago
1
Adds NucleusViewList class
#402
ryanmrichard
closed
4 months ago
1
Adds NucleiSubset PIMPL
#401
ryanmrichard
closed
4 months ago
1
Test with Clang-14
#400
jwaldrop107
closed
4 months ago
1
Pybinding Patches for Molecule and Chemical System
#399
jwaldrop107
closed
4 months ago
1
Cap `get_index` functions patch
#398
jwaldrop107
closed
4 months ago
1
Nucleiview
#397
ryanmrichard
closed
4 months ago
1
Design of fragmenting component
#396
ryanmrichard
closed
6 months ago
0
Adds Capping Component
#395
ryanmrichard
closed
6 months ago
0
Remove Duplicate Key in `.clang-format`
#394
jwaldrop107
closed
7 months ago
1
`README` patch
#393
jwaldrop107
closed
7 months ago
1
Update motivation.rst
#392
ryanmrichard
closed
7 months ago
1
1.0
#391
ryanmrichard
closed
7 months ago
1
1.0 of non-API Documentation
#390
ryanmrichard
closed
7 months ago
1
1.0 Chemist
#389
ryanmrichard
closed
7 months ago
0
Refactors according to 1.0 plan
#388
ryanmrichard
closed
8 months ago
2
Add user friendly bindings
#387
keceli
closed
8 months ago
3
Add label into AOSpace.
#386
yzhang-23
closed
8 months ago
1
Organization Name Change
#385
jwaldrop107
closed
9 months ago
1
Add label() method in SpinSpace
#384
yzhang-23
closed
9 months ago
1
Reorder CMakeLists.txt
#383
zachcran
closed
7 months ago
1
Questions on vector space design for discussion
#382
yzhang-23
opened
9 months ago
4
Use New CI Workflows
#381
jwaldrop107
closed
9 months ago
1
Add SpinSpace
#380
yzhang-23
closed
9 months ago
3
Fixes gcc 9 and 10 build for AOSpace bindings
#379
keceli
closed
10 months ago
1
added README.md file in docs folder
#378
Ethan5026
closed
10 months ago
1
Add cartesian space class
#377
yzhang-23
closed
9 months ago
14
Fix AOSpace comparison
#376
keceli
closed
10 months ago
1
Export chemist::orbital_space::AOSpace
#375
keceli
closed
10 months ago
1
Orbital space refactoring to acommodate spin orbitals
#374
yzhang-23
opened
10 months ago
2
Refactors Cap and CapSet to New Design
#373
ryanmrichard
closed
10 months ago
1
Better Contiguous Memory Support
#372
ryanmrichard
closed
3 months ago
1
Moved doc files
#371
Ethan5026
closed
10 months ago
2
Remove Old Fragment Classes
#370
ryanmrichard
closed
3 months ago
0
Fragmenting Design
#369
ryanmrichard
closed
10 months ago
1
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