aselimov/CACmb
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

Commit Graph

  • 8e924e1658 Latest updates development Alex Selimov 2023-02-24 22:36:09 -05:00
  • d6f11590f3
         fixed pycac format output to use correct atom tags, fixed mode_da syntax Kevin C 2022-05-25 15:06:38 -05:00
  • cffb460e09 Add periodic boundaries to metric calculation and energy to vtk out Alex Selimov 2022-05-24 06:52:30 -04:00
  • 8fd2a7f65b Updated dislocation analysis and fix to alloy opt_group option Alex Selimov 2022-05-10 09:46:46 -04:00
  • 612cea3891 Fix group implementation to abide by new atom type formulation Alex Selimov 2022-03-09 14:11:03 -05:00
  • a9833f53bf Change bubble code from pressure to ratio Alex Selimov 2022-03-09 14:10:13 -05:00
  • 044bfe7e7f Fix bug in neighbors Alex Selimov 2022-03-09 14:09:00 -05:00
  • d5d20e468c Improve dislocation analysis in coarse-grained regions and add character analysis Alex Selimov 2022-03-09 14:08:38 -05:00
  • 59a0c18779 Change implementation to make atom types a bit better Alex Selimov 2022-03-09 14:07:43 -05:00
  • f9e7f68676 Add ability for even numbered elements Alex Selimov 2022-03-09 14:06:09 -05:00
  • a712db3274 Quick fix to README Alex Selimov 2022-01-26 20:51:08 -05:00
  • f857c96931 Quick fix to README Alex Selimov 2022-01-26 20:49:38 -05:00
  • de8b4e168a Refactor to remove sub boxes from CACmb code, functionality was not useful and became detrimental for generation of new models Alex Selimov 2022-01-26 20:48:16 -05:00
  • 971e0a5e8d Update to README Alex Selimov 2022-01-26 20:45:41 -05:00
  • d9920bbef0 Lots of accumulated fixes to various functionality with cacmb Alex Selimov 2022-01-13 12:16:50 -05:00
  • 1114a46c60 Add velocity reading to pycac_out files and fix to interp_atoms Alex Selimov 2021-09-20 16:30:47 -04:00
  • f0fd76f12d Latest working version of cacmb Alex Selimov 2021-09-14 22:33:47 -04:00
  • fbaca5859b Fix to box bound Alex Selimov 2021-08-04 13:27:12 -04:00
  • 8eac9be895 Fix stress calculation Alex Selimov 2021-07-23 10:53:47 -04:00
  • 586c1f002c Another fix to overlap command Alex Selimov 2021-07-22 15:26:45 -04:00
  • 3ad5e0f5e6 Merge branch 'development' of gitlab.com:aselimov/cacmb into development Alex Selimov 2021-07-22 15:10:23 -04:00
  • b530b15397 Fix opt_delete overlap Alex Selimov 2021-07-22 15:10:18 -04:00
  • 0aa4e70653 Update .gitlab-ci.yml Alex Selimov 2021-07-22 18:48:40 +00:00
  • 80c2fd1d8a Update .gitlab-ci.yml Alex Selimov 2021-07-22 18:45:57 +00:00
  • 200116665a Update mkdocs.yml Alex Selimov 2021-07-22 18:43:40 +00:00
  • 20238b5f55 Update mkdocs.yml Alex Selimov 2021-07-22 18:39:51 +00:00
  • 79fa4b3cb7 Merge branch 'development' of gitlab.com:aselimov/cacmb into development Alex Selimov 2021-07-22 14:38:56 -04:00
  • 7979ad1093 Fix overlap command Alex Selimov 2021-07-22 14:38:49 -04:00
  • 3210523eb9 Update .gitlab-ci.yml Alex Selimov 2021-07-22 18:30:34 +00:00
  • ecdabe23a6 Update .gitlab-ci.yml Alex Selimov 2021-07-22 18:20:27 +00:00
  • 5c50ce8765 Add first/last flag Alex Selimov 2021-07-22 13:58:05 -04:00
  • 30dbd3bfc7 Latest working version of cacmb Alex Selimov 2021-07-14 13:11:50 -04:00
  • a54215d024 Fix all_new option Alex Selimov 2021-06-26 15:59:16 -04:00
  • 8fd45dc461 Add all new option Alex Selimov 2021-06-26 15:46:56 -04:00
  • 4b9589e7b3 Fix to dynamic allocation Alex Selimov 2021-06-25 10:50:54 -04:00
  • c84383b5e1 Makefile.dep Alex Selimov 2021-06-20 23:06:59 -04:00
  • 66645c8dfc Added opt_bubble Alex Selimov 2021-06-18 10:04:54 -04:00
  • 8733dfe2e0 Update dependencies for building Alex Selimov 2021-06-14 10:24:44 -04:00
  • 0e41c7acc9 Lots of updates to cacmb Alex Selimov 2021-06-14 10:23:26 -04:00
  • b684e0754b Add mode_da and fixes to io Alex Selimov 2021-05-25 13:33:58 -04:00
  • d2aeb5a7f6 Add documentation Alex Selimov 2021-04-29 14:45:10 -04:00
  • e3dba9029a Fix bug for writing to .xyz file after delete Alex Selimov 2021-04-22 12:49:28 -04:00
  • 7ee87c767f Merge in insert command for group option Alex Selimov 2021-04-22 01:13:33 -04:00
  • 6119366b24 Remove debug statement Alex Selimov 2021-04-22 01:11:45 -04:00
  • 7a39612164 Add norefine option Alex Selimov 2021-04-20 12:30:35 -04:00
  • db8428113d Changes to restart file format Alex Selimov 2021-03-25 11:40:47 -04:00
  • 8298c21503 Updates to metric and emrge and adding read_lmp Alex Selimov 2021-03-19 12:23:57 -04:00
  • 85135e7c95 More compatability fixes for new version of CAC Alex Selimov 2021-03-06 01:49:29 -05:00
  • 5e56f2da10 Merge branch 'development' into 'master' master Alex Selimov 2021-02-26 17:47:10 +00:00
  • 2e7571cfa5 Update to change style of restart and pycac.out files Alex Selimov 2021-02-16 09:37:25 -05:00
  • fc8186f3a1 Update to match new cac inputs/output formats Alex Selimov 2021-02-15 14:33:17 -05:00
  • 90bdc160cb Update to Make file and working compile Alex Selimov 2021-02-12 12:35:04 -05:00
  • 24b1647754 Merge branch 'development' of gitlab.com:aselimov/cacmb into development Alex Selimov 2021-01-12 11:52:35 -05:00
  • 361c8cae53 Some fixes to opt_disl code Alex Selimov 2021-01-12 11:52:28 -05:00
  • 77ef2bd063 Update metric file to make it similar to the xyz file in io subroutine Alex Selimov 2021-01-12 11:51:46 -05:00
  • f9ffd4ddb1 Current working version of insert group Alex Selimov 2021-01-12 11:48:59 -05:00
  • fe3cc92bc0 Fix problem with set_types Alex Selimov 2021-01-12 11:46:50 -05:00
  • 6bd6ce3263 Merge branch 'revert-fd901648' into 'development' Alex Selimov 2021-01-10 01:32:36 +00:00
  • 7a55aa03de Revert "Update license from gplv3 to MIT" Alex Selimov 2021-01-10 01:32:16 +00:00
  • 5370a5d26b Merge ft--disl Alex Selimov 2020-12-04 14:14:03 -05:00
  • fa5047b735 Fix to error checking in writing .xyz files Alex Selimov 2020-12-04 12:17:09 -05:00
  • 1c7c028dd8 Merge branch 'ft--group-shell' into development Alex Selimov 2020-12-03 09:21:43 -05:00
  • 29df0f9eb2 Fix to opt_group which got the code working Alex Selimov 2020-12-03 09:21:31 -05:00
  • 2c42520102 Restructure group code, add group shell, and add refinefill option Alex Selimov 2020-12-02 16:28:10 -05:00
  • 4f3d88b774 Fix to reading and writing .xyz data Alex Selimov 2020-11-30 11:52:38 -05:00
  • f92e80f9db Added fixes to redef_box and to writing pycac restart files Alex Selimov 2020-11-19 13:57:57 -05:00
  • 077574ea8d Added disl option Alex Selimov 2020-11-18 16:03:28 -05:00
  • 0620a07847 Added some calc and metric changes Alex Selimov 2020-11-02 19:50:03 -05:00
  • 153b95194f Mode calc with tot_virial calculation Alex Selimov 2020-11-01 21:08:42 -05:00
  • 4dcaddb2cb Manual merge of control box code Alex Selimov 2020-10-30 19:38:27 -04:00
  • 0929400d19 Merge branch 'ft--option-slip-plane' into development Alex Selimov 2020-10-28 17:53:28 -04:00
  • a528dc4c52 Final fix to get working opt_slip_plane Alex Selimov 2020-10-28 17:53:12 -04:00
  • 068b5d99a9 Fix to gfortran compatibility Alex Selimov 2020-10-28 17:51:23 -04:00
  • fd901648f2 Update license from gplv3 to MIT Alex Selimov 2020-10-28 10:45:05 -04:00
  • 84a84e578a Working version of slip_plane ooption with effill Alex Selimov 2020-10-27 16:44:03 -04:00
  • b9ce916e42 Current working changes to option-slip-plane Alex Selimov 2020-10-27 13:23:00 -04:00
  • fa38875296 merge changes Alex Selimov 2020-10-27 10:09:13 -04:00
  • 51079148cc Get code working with gfortran Alex Selimov 2020-10-24 09:53:58 -04:00
  • f63335708b Working changes Alex Selimov 2020-10-24 09:13:16 -04:00
  • 22e250093b Working changes. Working on the efill code Alex Selimov 2020-10-23 17:17:40 -04:00
  • b5629b1563 Working changes to slip_plane code Alex Selimov 2020-10-23 14:13:35 -04:00
  • 2ea388b82a Current working changes with some updates to comments for accuracy Alex Selimov 2020-10-23 11:37:28 -04:00
  • 6e08517697 Working continuum metric calculation code Alex Selimov 2020-10-20 01:03:31 -04:00
  • 3e140df1a9 Correcting problem with README Alex Selimov 2020-10-19 15:15:15 -04:00
  • 95e2ad0b4d Current working changes to control-box code Alex Selimov 2020-10-19 15:14:12 -04:00
  • 5949f04103 Working read from pycac.out file format Alex Selimov 2020-10-16 19:48:06 -04:00
  • dadc1f7a4a Fixed the efill option to preserve interelement discontinuities Alex Selimov 2020-10-15 20:41:15 -04:00
  • c42db27f57 Working redef box option Alex Selimov 2020-10-13 11:57:20 -04:00
  • b658202a1e First testing version of code Alex Selimov 2020-10-12 13:26:58 -04:00
  • fb236f4ab4 Fix to opt_orient to preserve boundary conditions Alex Selimov 2020-10-12 13:26:15 -04:00
  • 1e1c08e546 Added group shape all to seleect all of a specific type Alex Selimov 2020-10-03 23:42:33 -04:00
  • 9ed8dca69c Updated docs Alex Selimov 2020-09-22 17:25:02 -04:00
  • 73fca4a0d8 Added efill zigzag code which adjusts the efill option Alex Selimov 2020-09-22 17:23:20 -04:00
  • 4c75fac13c Working change group type command Alex Selimov 2020-09-13 15:47:55 -04:00
  • c4afde2743 Working changes to group Alex Selimov 2020-09-13 15:04:08 -04:00
  • 96e2242573 Fix to writing pycac files Alex Selimov 2020-08-14 10:29:53 -04:00
  • 724e573287 Added deform box option and allowed for reading time information from restart files Alex Selimov 2020-08-10 15:52:19 -04:00
  • 8d939ed942 Merge bcc to development branch Alex Selimov 2020-07-06 16:17:55 -04:00
  • a0ecc7da90 Fix to problem with read-CAC due to changes in add_atom and add_element methods) Alex Selimov 2020-06-30 11:00:02 -04:00
  • 2fda952d3f Merge read-cac branch into main branch Alex Selimov 2020-06-30 10:58:07 -04:00