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lab-cosmo
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i-pi-dev_archive
Development version of i-PI
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Merged a "clean exit" patch from the v1.0 codebase
#144
grhawk
closed
7 years ago
3
(re-)Starting with unittests
#143
grhawk
closed
7 years ago
3
Expanding driver
#142
grhawk
closed
7 years ago
0
i-pi website
#141
grhawk
closed
7 years ago
8
Geop dev
#140
grhawk
closed
7 years ago
33
Should properties.py contains the values used as convergence criteria during the geop?
#139
grhawk
closed
7 years ago
2
Finite-difference evaluation of the dynamical matrix
#138
ceriottm
closed
7 years ago
18
Finite Temperature CellOptimization with Isotopic Species
#137
abb58
closed
7 years ago
1
Cholesky decomposition vs Hermitian square root in generalized langevin thermostat
#136
yantaow
closed
7 years ago
1
Read all valid PDBs
#135
OndrejMarsalek
closed
7 years ago
1
<properties> kinetic_cv </properties> does not work, many things in <properties> probably does not work
#134
BingqingCheng
closed
8 years ago
4
<trajectory> kinetic_cv </trajectory> does not work
#133
BingqingCheng
closed
8 years ago
1
Python versions and .format call
#132
mahrossi
closed
7 years ago
4
a very simple question on the ipi nve
#131
yantaow
closed
8 years ago
5
Combine tools - `mergebeadspdb` and `mux-positions`
#130
OndrejMarsalek
opened
8 years ago
0
Add a tool to contract trajectories using RPC
#129
OndrejMarsalek
closed
8 years ago
3
Update paths and readme files
#128
OndrejMarsalek
closed
8 years ago
3
Run with Python 2 explicitly
#127
OndrejMarsalek
closed
8 years ago
1
Migration to an open repository and re-branding
#126
ceriottm
closed
7 years ago
35
A cleaner and better XYZ (and general I/O) implementation
#125
ceriottm
closed
7 years ago
27
PPI postproc
#124
mahrossi
closed
7 years ago
8
PPI postproc
#123
mahrossi
closed
8 years ago
0
PPI postproc
#122
ipoltavskyi
closed
8 years ago
0
Use Python dictionaries for internal input representation
#121
OndrejMarsalek
opened
8 years ago
3
Problem with overwriting checkpoints in the new "safe output" implementation
#120
ceriottm
closed
7 years ago
5
Documenting ffsocket
#119
grhawk
closed
8 years ago
2
[WIP] Better exit file handling
#118
OndrejMarsalek
opened
8 years ago
4
Make output safer and more robust
#117
OndrejMarsalek
closed
8 years ago
4
Switch to the new depend mechanism
#116
OndrejMarsalek
closed
5 years ago
2
Suzukichin
#115
venkatkapil24
closed
7 years ago
20
Use python2 instead of python in the first line
#114
grhawk
closed
8 years ago
3
Fixing inputs
#113
grhawk
closed
8 years ago
2
Problem with timeout in the socket.py (signaled from Vandenbrande)
#112
grhawk
opened
8 years ago
11
Bug in restarting optimizations
#111
mahrossi
closed
7 years ago
0
PS Water potential
#110
grhawk
closed
8 years ago
3
Fix inputs on the clean-up branch
#109
ceriottm
closed
8 years ago
9
1 bead calculation with example/harmonic
#108
yantaow
closed
7 years ago
7
Mts venkat
#107
venkatkapil24
closed
8 years ago
8
Add automatically path for i-PI from all scripts in bin
#106
mahrossi
opened
8 years ago
7
Get bias only from ensemble
#105
OndrejMarsalek
closed
8 years ago
3
Wrong signature of `Motion.bind`
#104
OndrejMarsalek
closed
8 years ago
6
`Motion` class generalization and clean up
#103
OndrejMarsalek
closed
8 years ago
16
Constraining unit cell dynamics
#102
hsinyu-ko
closed
7 years ago
2
Tool - position multiplexing
#101
OndrejMarsalek
closed
8 years ago
1
Return also comment line when reading files
#100
OndrejMarsalek
closed
5 years ago
12
Re-enable read-only flag on output of `depstrip`
#99
OndrejMarsalek
opened
8 years ago
0
Fix occasional hang in socket interface
#98
OndrejMarsalek
closed
8 years ago
6
Python socket client - exit triggers and timing
#97
OndrejMarsalek
closed
8 years ago
6
LJ force field - remove threading, improve performance
#96
OndrejMarsalek
closed
8 years ago
0
Fix posforce2kinetic
#95
OndrejMarsalek
closed
8 years ago
2
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