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gayverjr
/
opencap
An open source program for the description of metastable electronic states in molecules.
https://gayverjropencap.readthedocs.io/en/latest/index.html
MIT License
19
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7
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Update example for eomea with pyscf
#53
gayverjr
opened
5 months ago
1
getting error in eomea_ccsd.py example(path: opencap/examples/pyopencap/pyscf /eomea_ccsd.py)
#52
gorachand-das
opened
5 months ago
9
Fix build yaml files
#51
gayverjr
closed
1 year ago
1
Rebase codeql fixes
#50
gayverjr
closed
1 year ago
0
Add Codeql and test python 3.10
#49
gayverjr
closed
1 year ago
0
Add CodeQL workflow for GitHub code scanning
#48
lgtm-com[bot]
closed
1 year ago
0
Updated defaults in docs
#47
gayverjr
closed
2 years ago
0
1.2.5
#46
gayverjr
closed
2 years ago
1
Molcas fix
#45
gayverjr
closed
2 years ago
1
Don't do biorthogonalization all the time
#44
gayverjr
closed
2 years ago
1
Polish columbus
#43
gayverjr
closed
2 years ago
0
Columbus interface
#42
SoubhikM
closed
2 years ago
3
Several vulnerabilities in the C library which pyopencap depends on. Could you help upgrade to patch versions?
#41
MikeWazoWski123
closed
2 years ago
2
Fix pandas dependency for py37
#40
gayverjr
closed
2 years ago
1
Cibuildwheel
#39
gayverjr
closed
2 years ago
0
Molden fix
#38
gayverjr
closed
2 years ago
0
Fortran D floats when parsing
#36
gayverjr
closed
2 years ago
0
Box analytical
#35
gayverjr
closed
2 years ago
2
Analytical integrals for Box CAP
#34
gayverjr
closed
2 years ago
0
Bug fixes, effective Hamiltonian fix, and better handling of densities
#33
gayverjr
closed
3 years ago
1
Exit gracefully when numerical integration fails in PyOpenCAP
#32
gayverjr
closed
3 years ago
0
Parse rotation matrix for extended variants of MS-CASPT2
#31
gayverjr
closed
3 years ago
0
Allow for multiple CAP onsets with single CAP object
#30
gayverjr
closed
3 years ago
0
Bug in Molcas parser: No shift in Heff
#29
gayverjr
closed
3 years ago
0
Rotate CAP matrix into same ordering as TDMs rather than vice versa
#28
gayverjr
opened
3 years ago
0
Touched up docs to make nstates more clear
#27
gayverjr
closed
3 years ago
0
Conda yaml
#26
gayverjr
closed
3 years ago
1
Custom grids for CAP
#25
gayverjr
closed
2 years ago
0
Custom python CAP functions
#24
gayverjr
closed
2 years ago
0
Traj analysis
#23
gayverjr
closed
3 years ago
1
Workflows fix
#22
gayverjr
closed
3 years ago
0
Numerical integration upgrade
#21
gayverjr
closed
3 years ago
0
Migrate to github actions
#20
gayverjr
closed
3 years ago
0
Create cmake.yml
#19
gayverjr
closed
3 years ago
1
Set up CI with Azure Pipelines
#18
gayverjr
closed
3 years ago
0
Fchk fix
#17
gayverjr
closed
3 years ago
1
Added CMake variables which determine what gets built
#16
gayverjr
closed
4 years ago
1
Create LICENSE
#15
gayverjr
closed
4 years ago
1
python yaml
#14
gayverjr
closed
4 years ago
1
New tests
#13
gayverjr
closed
4 years ago
1
Unittests
#12
gayverjr
closed
4 years ago
1
switch to codecov as coverage provider
#11
gayverjr
closed
4 years ago
1
Experimental lgtm yaml file
#10
gayverjr
closed
4 years ago
0
Fchk parse
#9
gayverjr
closed
4 years ago
0
Pytest
#8
gayverjr
closed
4 years ago
0
Molcas with symmetry supported
#7
gayverjr
closed
4 years ago
0
Read basis set and geometry from molden and rassi and fchk
#6
gayverjr
closed
4 years ago
0
Pybind
#5
gayverjr
closed
4 years ago
0
Added doc strings for doxygen documentation.
#4
gayverjr
closed
4 years ago
0
Cmake
#3
gayverjr
closed
4 years ago
0
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