TuckermanGroup PINY issues

TuckermanGroup / PINY

PINY cleanup and new feature integration.

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issues

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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