59b59573a7
Added documentation for compute_pair_entropy_atom
2018-05-02 16:10:31 +02:00
51d2625daf
First fully working version of compute_pair_entropy_atom
2018-04-30 19:40:18 +02:00
4e6188cff6
pair_entropy_atom workin - avg missing
2018-04-28 09:01:09 +02:00
ca6f99129d
revert <cinttypes> back to <inttypes.h> as the former seems to require C++-11
2018-04-27 18:39:11 -04:00
0015b15b18
revert <cstdint> back to <stdint.h> as the former seems to require C++-11
2018-04-27 18:25:30 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
6b92826a1a
Remove Kokkos deprecated code
2018-04-27 12:35:00 -06:00
f202f1bcf6
workaround for ISFINITE() macro to work with the latest KOKKOS library update
2018-04-27 14:15:32 -04:00
d504dcc465
Some changes to compute_pair_entropy_atom
2018-04-27 17:50:35 +02:00
eaaad3f6d5
Commit JT-2 042618
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- commit after after rebase
- some #include were needed
2018-04-26 15:48:34 -06:00
75069ec55b
Commit JT-1 042618
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- new version DMI
2018-04-26 15:26:31 -06:00
392816a807
Commit JT 042418
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- adding the README
- some corrects pair_spin*.cpp/h
2018-04-26 15:26:31 -06:00
1b8669c620
Commit JT 042018, new spin/precession and pair/spin (peru virtual)
2018-04-26 15:26:31 -06:00
ce80d1a3ea
Commit JT 041618
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Enabling multiple exchange interactions
2018-04-26 15:26:31 -06:00
8709f6044b
Commit modifs before release 2 (04/02/18)
2018-04-26 15:26:31 -06:00
a315599bac
Commit modifs before release 1 (03/26/18)
2018-04-26 15:26:31 -06:00
e4c6c46b4c
Commit JT 010318 (before APS)
2018-04-26 15:21:41 -06:00
7990826ca2
Commit JT 021518
2018-04-26 15:21:41 -06:00
f409f4ff53
Commit JT 021318
2018-04-26 15:02:15 -06:00
b422480002
Commit JT 021318
2018-04-26 15:01:43 -06:00
10b38cda93
commit JT 020818
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- documentation v1.0
- reorg. of examples
2018-04-26 15:01:43 -06:00
6490ee46b7
Commit JT 020618
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- Documentation
- Memory leaks solved
2018-04-26 14:58:43 -06:00
642c8f9859
Commit JT 020518
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Begin work documentation
2018-04-26 14:58:43 -06:00
05a7e5011f
Commit JT 012318
2018-04-26 14:58:43 -06:00
3abb7f0eaf
Commit JT 011718
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Correction bug in fix/integration/spin
2018-04-26 14:58:43 -06:00
5b93fc6a27
Commit JT 011617
2018-04-26 14:58:43 -06:00
1e096d77ef
Commit JT 011518
2018-04-26 14:58:43 -06:00
ab200cff06
- linked list in the integration algorithm
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- new version of the coord2sector function
- possible to read_data a spin .data file
2018-04-26 14:58:43 -06:00
925e647acf
Commit integ
2018-04-26 14:58:42 -06:00
f4bb33de4b
Memory corrections
2018-04-26 14:58:42 -06:00
49f0a7a89a
New MPI algorithm (still to be checked)
2018-04-26 14:58:42 -06:00
f1182df776
Commit MPI algorithm
2018-04-26 14:58:42 -06:00
4cbda74df4
Commit new serial algorithms
2018-04-26 14:58:42 -06:00
c6bb9586ef
Commit before new serial algo
2018-04-26 14:58:41 -06:00
b219392d59
Commit before pull on SOLO
2018-04-26 14:58:41 -06:00
f6b4587fe8
Commit Julien 10/24/17
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Correction in the pair/exchange for energy preservation
2018-04-26 14:58:41 -06:00
72d9795d7f
Commit Julien 10/19/2017
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- New files for the pair interactions
- New files for the documentation
- Spin orbit coupling via Neel approach
2018-04-26 14:58:41 -06:00
54832a8fe4
Commit Julien 09/14/17
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- Changes and corrections in the computation of the energy
- Issue with newton_pair in the compute of pair
2018-04-26 14:58:41 -06:00
d144ab0164
Commit Julien 09/06/17
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- units of J1_mag and J1_mech
- correct of pack and unpack in atom_vec_spin
- add conditions in fix_integration_spin
2018-04-26 14:58:41 -06:00
87993368f9
Commit Julien 08/24/17
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- in pair_spin, magneto-mech force for exchange
- compute and added in integration_spin
2018-04-26 14:58:41 -06:00
3de0cf5ab4
Commit Julien 2 08/23/17
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- reorganized includes
- start work on magneto-mechanic potential (adding function)
- renamed fix_nve_spin into fix_integration_spin
2018-04-26 14:58:41 -06:00
f5ff30df83
Changes for coupling magnetomech:
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- hybrid_overlay friend with fix_nve_spin
- modif of the allocation of pair classes in fix_nve_spin
- modif input file for hybrid/overlay eam - spin/pair
- new file for cobalt eam potentials
2018-04-26 14:58:41 -06:00
023b018ed2
First version of the tutorial for spin simulations
2018-04-26 14:58:41 -06:00
64b08d3ca8
add write_data() support to remaining improper styles.
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with this commit, write_data() support should be complete.
2018-04-26 16:39:31 -04:00
c7edc6636a
make sure all allocatable class pointers are initialized to NULL
2018-04-26 16:13:19 -04:00
98a22c2b55
Simple test in fix_nve_spin
2018-04-26 13:08:55 -06:00
b88f7aac32
Begining work on test for sectoring (works only if sectoring possible when mpi option is on)
2018-04-26 13:08:55 -06:00
7519dee502
Changes 2 (modif/corrects parallel)
2018-04-26 13:08:55 -06:00
8746ab547e
Small modif and correc of the parallel implemetation
2018-04-26 13:08:54 -06:00
2c5597ae4b
Commit with last changes (sectoring parallel implementation)
2018-04-26 13:08:54 -06:00
