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xtp
GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems
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Fixes from stable
#694
votca-bot
closed
3 years ago
0
prepare changelog for v2021 release
#693
junghans
closed
3 years ago
0
Problem with path of executable for orca_2mkl + problem reading the Molden file.
#692
gtirimbo
closed
3 years ago
6
HDF5 qmmm checkpoint reader
#691
JensWehner
closed
3 years ago
4
Fix the fact that a fragment can be made of one atom only
#690
gtirimbo
closed
3 years ago
3
Properly the count the number of available CPU for autogen_mapping script
#689
felipeZ
closed
3 years ago
4
Missing CPUs in xtp_autogen_mapping on multi-CPU machines
#688
baumeier
closed
3 years ago
0
unit_test_sigma_cda takes 5+ hrs
#687
junghans
closed
3 years ago
7
Update .codecov.yml
#686
JensWehner
closed
3 years ago
3
unit_test_bse unstable
#685
junghans
closed
3 years ago
1
Davidson & Openmp fixes
#684
JensWehner
closed
3 years ago
7
Switch to unique ptr for molecules stored in csg topology class.
#683
JoshuaSBrown
closed
3 years ago
7
Functional of the population localisation
#682
sundaramvivek10
closed
3 years ago
1
Grammar2
#679
JoshuaSBrown
closed
3 years ago
1
Grammar
#678
JoshuaSBrown
closed
3 years ago
1
add CodeQL static analysis to GitHub Actions
#677
junghans
closed
3 years ago
3
Update dipoledipoleinteraction.h
#676
JensWehner
closed
3 years ago
2
Fixes from stable
#675
votca-bot
closed
3 years ago
1
GHA: add auto-concel workflow
#674
junghans
closed
3 years ago
0
Pybind11
#673
felipeZ
closed
3 years ago
32
Davidson refactor
#672
JensWehner
closed
3 years ago
4
working on new constructor
#671
JensWehner
closed
3 years ago
6
cmake: fix typo in scripts
#670
junghans
closed
3 years ago
2
Clean scripts
#669
felipeZ
closed
3 years ago
4
clean and fix scripts
#668
felipeZ
closed
3 years ago
5
xtp_qmmm2qm: fix help and to rst doc
#666
votca-bot
closed
3 years ago
1
cmake: add xtp_qmmm2qm to install
#665
junghans
closed
3 years ago
0
Fixes from stable
#664
votca-bot
closed
3 years ago
1
GHA: add rawhide workaround
#663
junghans
closed
3 years ago
0
density matrix for single KS state; adding single state fchk generation
#662
baumeier
closed
3 years ago
5
add headers to scripts #656
#661
felipeZ
closed
3 years ago
4
Build fails without python lxml
#667
baumeier
closed
3 years ago
1
Update README.rst
#660
JensWehner
closed
3 years ago
1
doc: turn rst pages into subsections
#659
junghans
closed
3 years ago
1
Update README.rst
#658
JensWehner
closed
3 years ago
1
Implementing extensions to the cudamatrix class
#657
JensWehner
closed
3 years ago
5
xtp_autogen_mapping.rst:23: WARNING: Literal block expected; none found.
#656
junghans
closed
3 years ago
0
Generate manpages using votca_help2doc
#655
junghans
closed
3 years ago
4
BSE triplets with dynamical screening stored
#654
baumeier
closed
3 years ago
2
BSE Triplet energies with dynamical screening are not written to HDF5
#653
baumeier
closed
3 years ago
0
2021-rc.1: some test fail on i586
#652
junghans
closed
3 years ago
13
2021-rc.1 fails to build on i586
#651
junghans
closed
3 years ago
3
refactored tables to not have to use dummy elements anymore
#650
JensWehner
closed
3 years ago
5
Gaussian checkpoint writer
#649
rubengerritsen
closed
3 years ago
6
refactoring energy corrections outside qpmin:qpmax for RPA
#648
baumeier
closed
3 years ago
6
Fixes from stable
#647
votca-bot
closed
3 years ago
1
CHANGELOG: add 2021-rc.2 section
#646
junghans
closed
3 years ago
0
Fixes from stable
#645
votca-bot
closed
3 years ago
1
Fixes from stable
#644
votca-bot
closed
3 years ago
1
CHANGELOG.rst: update
#643
junghans
closed
3 years ago
0
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