Commit Graph

179 Commits

Author SHA1 Message Date
Sharan Roongta 40d28456af Merge branch 'development' into variableName=ParameterName 2020-09-24 13:13:19 +02:00
Sharan Roongta c72240323e applied to lattice variables 2020-09-23 01:50:13 +02:00
Martin Diehl 41fbc58c1b standard conforming name 2020-09-22 13:09:12 +02:00
Martin Diehl 63f9078f04 don' hardcode output unit
replaced remaining write(6,..), flush(6) with write(OUTPUT_UNIT,...),
flush(OUTPUT_UNIT)
2020-09-22 12:15:36 +02:00
Martin Diehl 797073b015 print choses output unit automatically, no need to rely on 6
also shorter...
2020-09-17 19:28:41 +02:00
Martin Diehl 316c5f7d20 internal errors (do not depend on user input) 2020-09-13 12:20:44 +02:00
Martin Diehl 5b83c8ad3c use 'error stop'
- does not require IO
- prints stack trace
2020-09-13 12:09:32 +02:00
Martin Diehl b499578a95 prefix should be name of the module
poor substitute for namespace
2020-09-13 10:39:17 +02:00
Sharan Roongta 7754a1ea56 Restructuring for material.yaml 2020-08-15 16:08:46 +02:00
Martin Diehl ae20ab8d42 more reasonable name 2020-05-16 17:05:03 +02:00
Martin Diehl 1ccd3aab89 suppress warnings
the compiler does not know that IO_error terminates the program
2020-05-15 22:33:38 +02:00
Martin Diehl 5a4a7393b9 statements belong together 2020-04-28 19:17:34 +02:00
Martin Diehl b6596a0310 compiler can do the counting 2020-03-29 19:17:24 +02:00
Martin Diehl e1bd49a12b constants/parameters in capitals 2020-03-17 08:17:14 +01:00
Martin Diehl fecd1586b0 using notation from paper 2020-03-16 23:31:43 +01:00
Martin Diehl 7b3b4ffb1c following python style 2020-03-16 11:14:27 +01:00
Martin Diehl 33aaa94865 use centralized (and tested) funtionality 2020-03-14 17:29:08 +01:00
Martin Diehl 8bd708f3b1 correct type 2020-03-14 13:53:21 +01:00
Martin Diehl 5c4ddf5138 Merge branch 'development' into MiscImprovements 2020-03-14 12:52:30 +01:00
Martin Diehl 07ecf60722 more explicit and flexible 2020-03-13 14:03:04 +01:00
Martin Diehl aa75591ea9 no need to prefix internal parameters
also, use CAPITALS for parameters, but not for module prefixes (does not
work for IO and HDF5 anyway)
2020-03-10 13:45:00 +01:00
Martin Diehl 39b2f8d2d9 clearer name 2020-03-10 06:13:54 +01:00
Martin Diehl 00d6187325 public functions first 2020-02-29 17:04:29 +01:00
Martin Diehl 0c70eefb91 always assume indicators of length 3 2020-02-29 17:03:01 +01:00
Martin Diehl 4d227fab2b polishing 2020-02-29 14:34:19 +01:00
Martin Diehl 4935f90d5a polishing 2020-02-29 13:17:33 +01:00
Martin Diehl 2bc36121b2 less public variables, clearer names 2020-02-29 12:57:19 +01:00
Martin Diehl 13e2b0725a useful as external function 2020-02-29 12:20:40 +01:00
Martin Diehl 8700d7784c avoid global variables 2020-02-29 11:10:23 +01:00
Martin Diehl 5350f3950f no need to store temporary variables 2020-02-29 06:38:08 +01:00
Martin Diehl 2b855940f5 not needed here 2020-02-28 21:54:32 +01:00
Martin Diehl e4fe152810 no public parameters 2020-02-28 21:44:40 +01:00
Martin Diehl 4c17963cd6 cleavage systems should reflect lattice symmetry
also {100} cleavage planes need investigation
2020-02-26 19:11:33 +01:00
Martin Diehl 7e30c10e82 internal functions need no prefix and are located at the end 2020-02-26 18:02:47 +01:00
Martin Diehl 33dc44e512 2 space indentation 2020-02-26 17:55:19 +01:00
Martin Diehl eacf0cc894 does not makes sense to have cleavage planes for isotropic
behavior can be recovered by using 'real' crystal structures and
suitable parameter (easiest for fcc/bcc)
2020-02-26 17:50:29 +01:00
Martin Diehl 1d77af66c0 preparing removal of initializeStructure 2020-02-26 07:23:29 +01:00
Martin Diehl 4889e75e52 clearer structure 2020-02-25 17:32:49 +01:00
Martin Diehl 00e14b9861 PGI does not allow sum in init for parameter 2020-01-04 01:04:20 +01:00
Martin Diehl 4ebd89c040 shape is known (no need for automatic allocation) 2020-01-03 13:47:04 +01:00
Martin Diehl a6ddbbd70c cleaning 2020-01-03 12:40:25 +01:00
Martin Diehl d81dc01ce0 we consider indvidual systems, not families 2020-01-03 12:14:20 +01:00
Martin Diehl c919237998 one loop is enough 2020-01-02 21:02:37 +01:00
Martin Diehl be319c5a83 single source of truth 2019-12-25 09:24:42 +01:00
Martin Diehl 34af10fac1 using default string length 2019-12-21 12:39:54 +01:00
Sharan Roongta 2c0264191e typo! 2019-10-18 17:13:19 +02:00
Martin Diehl b502300ffc get labels of slip and twin systems
this info is for HDF5 output
2019-10-10 13:11:02 +02:00
Martin Diehl 1d51443607 polishing/unifying names 2019-10-10 12:26:45 +02:00
Martin Diehl 02d7ead3ab better readable 2019-10-10 12:10:13 +02:00
Martin Diehl cf0e279d93 labels were not used
better use automated labeling of all systems
2019-10-10 10:48:55 +02:00