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PCMSolver
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pcmsolver
An API for the Polarizable Continuum Model
http://pcmsolver.readthedocs.io/
GNU Lesser General Public License v3.0
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Psi4 and PCMSolver: cavity file looks wrong with Psi4 1.9.1
#207
proteins247
opened
4 months ago
1
PCMSolver fatal error. S matrix is not positive-definite!
#206
Moh-Pou
opened
11 months ago
9
monopoles dosen't work in the charge distribution section
#205
nnnty
opened
1 year ago
0
array size warning
#204
loriab
opened
1 year ago
0
cmake modernization to 1.2.x
#203
loriab
opened
1 year ago
0
conda-forge packaging
#202
loriab
closed
1 year ago
1
Psi4 and PCMSolver v1.3 and UFF radii
#201
loriab
opened
1 year ago
2
Release/1.3.1
#200
foxtran
opened
1 year ago
5
warning: '~Section' has a non-throwing exception specification but can still throw
#199
yurivict
opened
2 years ago
0
Fails ungracefully when built from the tarball: AttributeError: 'NoneType' object has no attribute 'group'
#198
yurivict
opened
2 years ago
0
Compile failure with glibc >= 2.34 due to SIGSTKSZ in Catch
#197
sheepforce
opened
2 years ago
2
Fix CMake to work with FetchContent
#196
awild82
opened
2 years ago
0
Changed buffer size for PCMInput::radii_set. This fixes #194.
#195
nielskm
closed
3 years ago
3
Buffer overload when requesting Allinger radii through the C interface
#194
nielskm
closed
3 years ago
0
v1211
#193
loriab
opened
3 years ago
0
python-pip3 conflict with PCMSolver used by DIRAC
#192
breengles
opened
3 years ago
0
Fix configuration of RTD build
#191
robertodr
closed
3 years ago
1
build tweaks
#190
loriab
closed
3 years ago
1
Fluctuating charges MM model
#189
robertodr
closed
3 years ago
1
FQ molecular mechanics model
#188
robertodr
closed
3 years ago
0
Prepare v1.3
#187
robertodr
closed
3 years ago
1
Misc fixes
#186
robertodr
closed
3 years ago
0
Move to GitHub Actions
#185
robertodr
closed
3 years ago
1
help the reimport problem
#184
loriab
closed
3 years ago
6
"is not" is no longer valid in python 3.8+
#183
rolfheil
closed
3 years ago
0
clear keywords between jobs
#182
loriab
closed
3 years ago
1
VASP implementation
#181
Hopper1313
closed
3 years ago
1
Bump urllib3 from 1.24.1 to 1.24.2
#180
dependabot[bot]
closed
3 years ago
2
average area of the cavity finite elements
#179
josephatsalzburg
opened
4 years ago
0
Prune small finite elements from cavity
#178
robertodr
closed
5 years ago
3
Cavity fixes
#177
robertodr
closed
5 years ago
2
Prune list of finite elements
#176
robertodr
closed
5 years ago
2
Cherry picks from current release branch
#175
robertodr
closed
5 years ago
2
Cherry pick fixes from master to release/1.2
#174
robertodr
closed
5 years ago
2
Fix security issue pointed out by GH
#173
robertodr
closed
5 years ago
2
Update dates in copyright headers
#172
robertodr
closed
5 years ago
3
Build breaks: F90-F-0004-Unable to open MODULE file iso_c_binding.mod
#171
yurivict
closed
5 years ago
1
Detect numerical failures due to the cavity early
#170
robertodr
closed
5 years ago
8
Update .envrc and default.nix
#169
robertodr
closed
6 years ago
2
Minor doc update
#168
arnfinn
closed
6 years ago
3
Solvation energy depend on cavity tessera area.
#167
Sungwoo-Kang
closed
5 years ago
6
Cherry picks from release/1.2
#166
arnfinn
closed
6 years ago
4
import dot has gone again in 1.2.0 release!
#165
loriab
closed
6 years ago
6
help internal pyparsing import
#164
arnfinn
closed
6 years ago
2
Failing readthedocs
#163
arnfinn
closed
6 years ago
3
Only use one getkw.py (#161)
#162
arnfinn
closed
6 years ago
2
Only use one getkw.py
#161
robertodr
closed
6 years ago
2
help internal pyparsing import
#160
loriab
closed
6 years ago
2
Green spherical diffuse test broken with Intel compilers
#159
robertodr
opened
6 years ago
10
Mixed fixes for Conda build
#158
robertodr
closed
6 years ago
3
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