plumed plumed2 issues - Githubissues

plumed / plumed2

Development version of plumed 2

https://www.plumed.org

GNU Lesser General Public License v3.0

357 stars 284 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

Add DOI information to the json syntax file

#1115 gtribello opened 5 days ago
1
Proposing: removing lines with more than one statements.

#1114 Iximiel opened 1 week ago
3
Little improvement in the regtest manual

#1113 Iximiel opened 2 weeks ago
0
Proposing: compacting lower and upper walls into a single file

#1112 Iximiel opened 2 weeks ago
0
FIX-2.9 Now the forces from LWALLS should be correct

#1111 Iximiel opened 2 weeks ago
3
REST2 in gromacs2024.2 not working

#1110 JuroDobias opened 2 weeks ago
2
FIX - Changing the sign of the argument of the exponential in LOWER_WALLS

#1109 Iximiel opened 3 weeks ago
1
Update to metatensor-torch v0.5.5

#1108 Luthaf closed 4 weeks ago
1
Error libplumedKernel.so after installing Plumed

#1107 michelalib opened 4 weeks ago
1
Improvmements to documentation by adding types of value

#1106 gtribello closed 2 days ago
1
Plumed h for gromacs

#1105 Iximiel opened 1 month ago
0
added CYX

#1104 federicoballabio closed 2 months ago
0
Now the header is correct also in mpi run benchmark run

#1103 Iximiel opened 2 months ago
5
set up a very simple way for visualizing the benchmark trajectories

#1102 Iximiel closed 4 weeks ago
4
minimal change in the benchmark help text

#1101 Iximiel closed 2 months ago
0
Link cells without PBC

#1100 gtribello opened 2 months ago
1
Libtorch integration for ARM macs

#1099 andleb opened 2 months ago
1
Adding a small header to the benchmark utility

#1097 Iximiel closed 2 months ago
0
Small optimization in CoordinationBase

#1096 Iximiel closed 2 months ago
5
Added sigterm to the signal handler for Benchmark

#1095 Iximiel closed 2 months ago
1
Start on work on moving calculation of derivatives to apply loop for actions that pass vectors and matrices

#1093 gtribello opened 3 months ago
33
Typed vector and tensor

#1092 Iximiel opened 3 months ago
2
Weird behavior of LOWER_WALLS

#1091 riccardocapelli opened 3 months ago
3
Removed old-style-cast from Plumed.h

#1090 Iximiel closed 2 months ago
7
PDB functions not accepting negative residue numbers

#1089 carlocamilloni opened 3 months ago
1
dynamically resolve environment variables

#1088 zhongxiang117 closed 3 months ago
6
Action for reading masses and charges from a PDB file

#1087 gtribello closed 4 weeks ago
4
Error when patching plumed (v2.9.1) to Gromacs 23.5

#1086 zhongxiang117 closed 3 months ago
6
bug: ENERGY cv not working with gromacs

#1085 invemichele closed 3 months ago
1
Merged for the qe patches from 2.8 into 2.9

#1084 Iximiel closed 4 months ago
0
Updating QE patches for v2.8

#1083 Iximiel closed 4 months ago
2
Interface to metatensor to use arbitrary machine learning models as collective variables

#1082 Luthaf closed 3 months ago
6
Fixes to documentation generators for PlumedToHTML

#1081 gtribello closed 4 months ago
1
More helpful exception text for Registerbase

#1080 Iximiel opened 4 months ago
3
Trouble compiling Plumed Patched Gromacs 2023

#1079 Arikite-netizen opened 4 months ago
0
Erroneous link in manual

#1078 aeszter opened 4 months ago
0
Unable to compile Libtorch with Plumed

#1077 Esenmira opened 4 months ago
2
Compiling with NVHPC

#1076 Iximiel opened 4 months ago
0
Writing the coordination with openACC

#1075 Iximiel opened 4 months ago
3
Load library version

#1074 GiovanniBussi closed 4 months ago
1
Compacting the data structure within PLMD::Tree

#1073 Iximiel opened 4 months ago
1
Implement shape detection in internal WithCmd tool

#1072 GiovanniBussi opened 4 months ago
0
Implement shape detection in internal

#1071 GiovanniBussi closed 4 months ago
0
Fix for plumed2html

#1070 gtribello closed 4 months ago
2
Contributing new size-and-shape module

#1069 hockyg closed 4 months ago
5
Enable EMST in all colvars using makeWhole()

#1068 GiovanniBussi opened 5 months ago
3
Add implicit PBC reconstruction to GHOST variable

#1067 GiovanniBussi closed 5 months ago
0
GHOST and PBCs

#1066 GiovanniBussi closed 5 months ago
0
Temporarily commented out codecov

#1065 GiovanniBussi opened 5 months ago
0
Removed Doxygen characters from first line of documentation

#1064 gtribello closed 4 months ago
0