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lab-cosmo
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i-pi-dev_archive
Development version of i-PI
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multiple trajectory outputs with the same "filename" triggers backup
#194
venkatkapil24
closed
6 years ago
0
Clean up: Suzuki Chin
#193
venkatkapil24
closed
6 years ago
2
Clean exit with LAMMPS
#192
duran
closed
5 years ago
3
Fix bug in temperature output for selected atoms
#191
mahrossi
closed
6 years ago
9
Fixing dipole surface for PSwater only
#190
mahrossi
closed
7 years ago
0
added example of i-PI + Yaff
#189
JelleWieme
closed
6 years ago
6
Fix units (for good)
#188
ceriottm
closed
6 years ago
15
vvac
#187
venkatkapil24
closed
7 years ago
0
Sd fix
#186
ceriottm
closed
7 years ago
0
Bug in qtip4pf, ewald term
#185
litman90
closed
6 years ago
8
New Noisy Force Langevin Thermostat
#184
Ithanil
closed
6 years ago
22
Make file reading code a bit clearer
#183
OndrejMarsalek
closed
7 years ago
0
Do not backup overwritten checkpoints repeatedly
#182
OndrejMarsalek
closed
7 years ago
1
Number formatting fields for deprecated versions of Python
#181
OndrejMarsalek
closed
6 years ago
1
Fix #179
#180
grhawk
closed
7 years ago
2
PDB loading is broken
#179
OndrejMarsalek
closed
7 years ago
1
Repository bloat
#178
OndrejMarsalek
opened
7 years ago
8
Restarting from checkpoint skip a step
#177
grhawk
closed
7 years ago
7
Ffrestraint
#176
venkatkapil24
closed
7 years ago
2
Symmetrize the dynmat before diagonalize it
#175
litman90
closed
7 years ago
6
Steepest descend try to optimize already optimized structures
#174
grhawk
closed
6 years ago
17
302 redirect to ipi-code.org
#173
ceriottm
closed
7 years ago
2
Removing units from `<file>` tag
#172
grhawk
closed
6 years ago
7
Example and regtests with quantum-espresso
#171
grhawk
closed
7 years ago
0
fix for memory leak
#170
grhawk
closed
7 years ago
1
Bug in quantum kinetic energy
#169
litman90
closed
6 years ago
12
Multimotion
#168
ceriottm
closed
7 years ago
0
Implemented a "force copy" mechanism
#167
ceriottm
closed
7 years ago
1
Improving documentation
#166
grhawk
opened
7 years ago
0
xyz-file parsing crashes if the file contains one or more blank lines at the end
#165
ollehellman
closed
7 years ago
2
Units again, this time in the LAMMPS interface
#164
ollehellman
closed
7 years ago
6
A simpler syntax for accessing depend objects
#163
ceriottm
closed
7 years ago
3
Odd behaviour with units
#162
ollehellman
closed
7 years ago
9
Removal of i-pi/i-pi github project
#161
zerothi
closed
7 years ago
2
Cannot resume a simulation with LAMMPS
#160
duran
closed
7 years ago
7
Branch is ready but many points to discuss
#159
mahrossi
closed
7 years ago
4
fd_epsilon is read from only the last force
#158
ceriottm
closed
6 years ago
4
regtest cleaner
#157
grhawk
closed
7 years ago
0
Revert "Regtesting"
#156
grhawk
closed
7 years ago
0
Regtesting
#155
grhawk
closed
7 years ago
0
gle4md generating piglet matrices
#154
yantaow
closed
7 years ago
2
Added an example for paracetamol
#153
grhawk
closed
7 years ago
0
Let's keep the repo clean...
#152
grhawk
closed
7 years ago
6
Revisiting the output machinery
#151
grhawk
opened
7 years ago
3
Examples and doc updated
#150
grhawk
closed
7 years ago
0
Phonons branch can be deleted?
#149
mahrossi
closed
7 years ago
4
Fix iounits
#148
grhawk
closed
7 years ago
1
Important units problem
#147
grhawk
closed
7 years ago
4
Dipole implementation in pswater potential for driver
#146
mahrossi
closed
7 years ago
6
Regression test
#145
grhawk
closed
7 years ago
2
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