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ddsolvation
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ddX
Fast continuum solvation based on domain decomposition
https://ddsolvation.github.io/ddX/
GNU Lesser General Public License v3.0
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Add Meson Build System Support to ddX
#155
lukaswittmann
opened
4 days ago
2
Optimization
#154
mnottoli
opened
6 months ago
0
Print information about the cavity / input parameters
#153
mnottoli
opened
1 year ago
0
Replaced ddlpb arxiv entry with peer reviewed paper.
#152
mnottoli
closed
1 year ago
0
Fortran 2008 compliance.
#151
mnottoli
closed
1 year ago
1
Code cleanup.
#150
mnottoli
closed
1 year ago
1
New high level API and general rework
#149
mnottoli
closed
1 year ago
2
ddLPB forces in python + force rework
#148
mnottoli
closed
1 year ago
4
Error rework
#147
mnottoli
closed
1 year ago
3
Parallelized all the adjoint operations and the FMM l2l and m2m operations.
#146
mnottoli
closed
1 year ago
0
Parallelized all the adjoint operations and the FMM l2l and m2m operations.
#145
mnottoli
opened
1 year ago
0
Fixed a bug in DIIS
#144
mnottoli
closed
1 year ago
0
Fix Fock matrix routines for ddPCM and ddLPB
#143
mnottoli
closed
1 year ago
2
LPB status between v0.3.0 and v0.4.1
#142
loriab
closed
1 year ago
2
build_psi function in ddx_multipolar_solutes.f90
#141
kleinZhf
opened
1 year ago
7
Fixed a problem of ddLPB for solute distributions beyond point charges.
#140
mnottoli
closed
1 year ago
0
The interface now only works with the electric field (-grad).
#139
mnottoli
closed
1 year ago
3
Applied FMMs to build_g.
#138
mnottoli
closed
1 year ago
0
DDLPB interface
#137
mnottoli
closed
1 year ago
6
ddLPB rework
#136
mnottoli
closed
1 year ago
1
Update docs
#135
mfherbst
closed
1 year ago
0
Adapt defaults and add dynamic dielectric constants
#134
mfherbst
closed
1 year ago
0
Compilation warnings
#133
mnottoli
closed
1 year ago
2
Fixed a few ddLPB memory problems with valgrind
#132
mnottoli
closed
2 years ago
0
out of boundary error if ddLPB and lmax=0
#131
mnottoli
opened
2 years ago
0
Removed a bugged omp section from an fmm operation.
#130
mnottoli
closed
2 years ago
0
Extend documentation of C interface.
#129
mfherbst
closed
2 years ago
0
Documentation
#128
mnottoli
closed
2 years ago
0
Refurbish python documentation
#127
mfherbst
closed
2 years ago
0
Use "oldest-supported-numpy" instead of plain numpy
#126
xhochy
closed
2 years ago
0
Cleanup install requires
#125
mfherbst
closed
2 years ago
0
Dump ninja wheel from setup.py
#124
mfherbst
closed
2 years ago
0
Track state error on the python side
#123
mfherbst
closed
2 years ago
0
Drop windows-specific stuff in setup.py
#122
mfherbst
closed
2 years ago
0
CMake simplify
#121
mfherbst
closed
2 years ago
0
Bring switching shift forward to python
#120
mfherbst
closed
2 years ago
0
Fixed two error messages and a bug with the allocation.
#119
mnottoli
closed
2 years ago
0
Improvements for ddLPB
#118
mnottoli
closed
2 years ago
0
Remove the empty space after the logo.
#117
mnottoli
closed
2 years ago
0
Merge the properties branch.
#116
mnottoli
opened
2 years ago
0
Parallelize the forces
#115
mnottoli
opened
2 years ago
0
Merge ddlpb branch
#114
mnottoli
closed
2 years ago
0
Fix compilation warnings
#113
mnottoli
closed
1 year ago
0
Put more info in log file.
#112
mnottoli
opened
2 years ago
0
Handle properly force intermediates.
#111
mnottoli
closed
1 year ago
0
Check the switching shift in the C interface.
#110
mnottoli
closed
2 years ago
0
Investigate if it is possible to do FMM without far field.
#109
mnottoli
opened
2 years ago
0
Rework solve in ddLPB.
#108
mnottoli
closed
1 year ago
1
C compilation on macbook
#107
mnottoli
opened
2 years ago
0
Make consistent tests
#106
mnottoli
closed
1 year ago
0
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