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TuckermanGroup
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PINY
PINY cleanup and new feature integration.
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Electric Enthalpy calculations or Finite-Field First Principle Calculations addition.
#72
phquanta
opened
6 years ago
0
Correct number of DOFs with constraints
#71
OndrejMarsalek
closed
10 years ago
6
[WIP] Implement RPMD
#70
OndrejMarsalek
opened
10 years ago
0
Convert rest of manual to wiki
#69
OndrejMarsalek
opened
10 years ago
1
Fix output issues in parallel
#68
OndrejMarsalek
closed
10 years ago
0
This call of function ruins the paralle run of classical MD
#67
Tang-QingYu
closed
10 years ago
4
Degree of freedom is wrong in the present PINY
#66
Tang-QingYu
closed
10 years ago
2
Add an interface to ASE
#65
OndrejMarsalek
closed
10 years ago
0
Use Angstrom in PIMD screen output
#64
OndrejMarsalek
opened
10 years ago
0
Inconsistent units in screen output
#63
OndrejMarsalek
opened
10 years ago
2
Inconsistent energy output in PIMD
#62
OndrejMarsalek
opened
10 years ago
0
Add preliminary tasks for minimization
#61
OndrejMarsalek
closed
10 years ago
0
Add an example of PIMD with the q-TIP4P/F model
#60
OndrejMarsalek
closed
9 years ago
0
Complete overhaul of H2-H2 code
#59
OndrejMarsalek
opened
10 years ago
1
Fixed the rest of the screen output writing format.
#58
vilciauskas
closed
10 years ago
3
COM velocity zeroing fails in parallel
#57
OndrejMarsalek
opened
10 years ago
1
Write output also at step 0
#56
OndrejMarsalek
closed
10 years ago
0
Invert adiabatic gamma
#55
OndrejMarsalek
closed
10 years ago
0
Write standard screen and file output also at step 0
#54
OndrejMarsalek
closed
10 years ago
0
Add H2-H2 molecular potential by Diep and Johnson
#53
OndrejMarsalek
closed
10 years ago
0
Clean up warnings and errors.
#52
OndrejMarsalek
closed
10 years ago
0
Uninitialized variable in input check
#51
OndrejMarsalek
closed
10 years ago
0
Array index underflow
#50
OndrejMarsalek
opened
10 years ago
2
Remove some unused variables
#49
OndrejMarsalek
closed
10 years ago
0
Writing of atomic forces and AIPIMD force fix
#48
mtuckerman
closed
10 years ago
0
Problems making S local and P and/or D nonlocal
#47
OndrejMarsalek
opened
10 years ago
0
Binary coefficient read/write does not work in parallel
#46
OndrejMarsalek
opened
10 years ago
0
Branch root list for systems with weird connectivities is broken
#45
OndrejMarsalek
opened
10 years ago
0
Particle 0_ewald
#44
OndrejMarsalek
opened
10 years ago
0
Full-g parallel PME
#43
OndrejMarsalek
opened
10 years ago
0
h matrix printing fix
#42
vilciauskas
closed
10 years ago
0
Put source files in a separate `src` directory.
#41
OndrejMarsalek
closed
10 years ago
0
[WIP] Interface to PLUMED
#40
OndrejMarsalek
opened
10 years ago
2
Fix ab initio (path integral only?) force output
#39
OndrejMarsalek
closed
10 years ago
1
Minor update of output and code style
#38
OndrejMarsalek
closed
10 years ago
0
Minor update of output and code style
#37
OndrejMarsalek
closed
10 years ago
0
Interface to PLUMED
#36
OndrejMarsalek
closed
10 years ago
1
Enabled PME and all charges zero results in undefined behavior
#35
OndrejMarsalek
opened
10 years ago
0
Resolve some warnings from clang
#34
OndrejMarsalek
closed
10 years ago
0
Uninitialized variable
#33
OndrejMarsalek
opened
10 years ago
0
Incompatible pointer types
#32
OndrejMarsalek
closed
10 years ago
3
Add support for the FFTW library
#31
OndrejMarsalek
opened
10 years ago
5
Fix buffer overflow in strcpy
#30
OndrejMarsalek
closed
10 years ago
0
Add compile settings for Mac OS X
#29
OndrejMarsalek
closed
10 years ago
1
Integrate with PLUMED
#28
OndrejMarsalek
closed
10 years ago
1
Align all screen output
#27
OndrejMarsalek
closed
10 years ago
0
Extend topology and FF processing
#26
OndrejMarsalek
opened
10 years ago
0
Uninitialized value reported by Valgrind
#25
OndrejMarsalek
opened
10 years ago
1
Better build settings for Linux
#24
OndrejMarsalek
closed
10 years ago
0
Unused variables
#23
OndrejMarsalek
opened
10 years ago
0
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