Diffusion lammps (master) History

USER-H5MD
master4fef3cd9f018b7570f69c93…

Aug 3 2015

small adjustments to make USER-H5MD package integration cleaner
c91f33f5b4e5
·Axel Kohlmeyer on Aug 3 2015, 23:21.
fix dump_charge data name
6873ab71863b
·Pierre de Buyl on Aug 3 2015, 22:03.

Apr 8 2015

Update of lib/ch5md and corresponding changes to USER-H5MD
c94f63cb808f
·Pierre de Buyl on Apr 8 2015, 09:37.

Dec 5 2014

Allow optional author name in dump_h5md
485b411d0f27
·Pierre de Buyl / Pierre de Buyl on Dec 5 2014, 10:47.
close HDF5 data only on root node
1252fb3e6262
·Pierre de Buyl / Pierre de Buyl on Dec 5 2014, 10:47.
Generate error with triclinic domains
1fa74d14d508
·Pierre de Buyl / Pierre de Buyl on Dec 5 2014, 10:47.
Update ch5md and close properly HDF5 identifiers (except file).
5e63424f304d
·Pierre de Buyl / Pierre de Buyl on Dec 5 2014, 10:47.
Change the parsing of 'every' for dump_h5md
e8de865a3081
·Pierre de Buyl / Pierre de Buyl on Dec 5 2014, 10:47.
Modify dump_h5md to allow use with write_dump
1fddfe78539c
·Pierre de Buyl / Pierre de Buyl on Dec 5 2014, 10:47.
Allow write_dump to add fixed-in-time elements
f2900c0a52e0
·Pierre de Buyl / Pierre de Buyl on Dec 5 2014, 10:47.
Use LAMMPS_VERSION in dump_h5md
679d74c908bd
·Pierre de Buyl / Pierre de Buyl on Dec 5 2014, 10:47.
Include box data in the situation where there is no position.
8ee4b05d2be7
·Pierre de Buyl / Pierre de Buyl on Dec 5 2014, 10:46.
Fix k_species count (dimension is always '1' and not 'dim').
cc4adb535a65
·Pierre de Buyl / Pierre de Buyl on Dec 5 2014, 10:46.
Force packing and unpacking of all existing elements at each dump. Else, the…
5509eeef9524
·Pierre de Buyl / Pierre de Buyl on Dec 5 2014, 10:46.
Add pack and write for velocity, force and species
2443bce1c440
·Pierre de Buyl / Pierre de Buyl on Dec 5 2014, 10:46.
Refactor pack loop
e3d12cbafeed
·Pierre de Buyl / Pierre de Buyl on Dec 5 2014, 10:46.
Add variables, argument parsing and h5md elements creation for velocity, force…
9717e0983367
·Pierre de Buyl / Pierre de Buyl on Dec 5 2014, 10:46.
Remove 'every' check for image, include in position check
b516393fc6d4
·Pierre de Buyl / Pierre de Buyl on Dec 5 2014, 10:46.
Make image always match position
ae115b3fd349
·Pierre de Buyl / Pierre de Buyl on Dec 5 2014, 10:46.
Modularize writing of position and image in dump_h5md.
692b14eb741b
·Pierre de Buyl / Pierre de Buyl on Dec 5 2014, 10:46.
Change name of coords array to dump_position.
4d6ef607b7d3
·Pierre de Buyl / Pierre de Buyl on Dec 5 2014, 10:46.
Add image element.
d124cf1baeb3
·Pierre de Buyl / Pierre de Buyl on Dec 5 2014, 10:46.
Fix library flags.
dee5c2f8e684
·Pierre de Buyl / Pierre de Buyl on Dec 5 2014, 10:46.
Add contributing author notice.
86a050c200f9
·Pierre de Buyl / Pierre de Buyl on Dec 5 2014, 10:46.
Add a README for USER-H5MD
dc8d5a8ba38e
·Pierre de Buyl / Pierre de Buyl on Dec 5 2014, 10:46.
Fix dimension count in write_data.
39494d07ee60
·Pierre de Buyl / Pierre de Buyl on Dec 5 2014, 10:46.
Also remove -lhdf5 when no-ing USER-H5MD.
97ca47a42478
·Pierre de Buyl / Pierre de Buyl on Dec 5 2014, 10:46.
Take into account domain boundary.
329f22670722
·Pierre de Buyl / Pierre de Buyl on Dec 5 2014, 10:46.
move ch5md to lib
095e00995be6
·Pierre de Buyl / Pierre de Buyl on Dec 5 2014, 10:46.
fix value of time in h5md_append
932bbb05f91a
·Pierre de Buyl / Pierre de Buyl on Dec 5 2014, 10:46.
Fix handling of domain dimension.
8863ba6933d8
·Pierre de Buyl / Pierre de Buyl on Dec 5 2014, 10:46.
correct dims inversion of natoms and dimension
ebfb09b17d16
·Pierre de Buyl / Pierre de Buyl on Dec 5 2014, 10:46.
correct free into delete
1e82a1905d8c
·Pierre de Buyl / Pierre de Buyl on Dec 5 2014, 10:46.
Add initial version of dump_h5md
0b262350e073
·Pierre de Buyl / Pierre de Buyl on Dec 5 2014, 10:46.

lammps/src/USER-H5MDmaster4fef3cd9f018b7570f69c93…

Aug 3 2015

Apr 8 2015

Dec 5 2014

lammps/src/USER-H5MD
master4fef3cd9f018b7570f69c93…