Commit Graph

4662 Commits

Author SHA1 Message Date
Martin Diehl 730cda2020 more explicit name 2022-04-29 14:50:27 +02:00
Martin Diehl bb83d20fe9 Merge branch 'development' into structure-improvements 2022-04-27 05:55:19 +02:00
Philip Eisenlohr dece12a1a6 remove unused CLI module inclusion 2022-04-26 12:19:13 -04:00
Martin Diehl 7a4097d52b Marc code belongs to Marc subfolder 2022-04-24 19:03:22 +02:00
Martin Diehl d41d03015a better matching name 2022-04-24 17:38:59 +02:00
Martin Diehl 26ab0365be only used by the grid solver 2022-04-24 17:30:37 +02:00
Martin Diehl 91b71fdff8 systematic naming scheme 2022-04-24 04:45:41 +02:00
Martin Diehl b80b406ad5 more specific name
'interface' can be an interface to anything, 'CLI' is an established
abbreviation for 'command line interface'
2022-04-23 16:09:31 +02:00
Martin Diehl 0e65d44bdc separating functionality
signal handling and CLI handling are not really related
2022-04-23 14:46:26 +02:00
Martin Diehl 690b2e9c21 tolerances were to strict for certain operations 2022-04-22 07:18:53 +02:00
Martin Diehl 745f5348cd running new tests 2022-04-22 00:01:54 +02:00
Martin Diehl df3f4d9480 testing forward/backward FFT 2022-04-20 07:02:59 +02:00
Martin Diehl dff78154a0 Merge branch 'fast-list-append' into 'development'
Performance improvements when storing/retrieving data from YAML

Closes #180

See merge request damask/DAMASK!561
2022-04-20 03:31:10 +00:00
Philip Eisenlohr 4a93dbec11 more descriptive variable names 2022-04-19 13:11:40 -04:00
Martin Diehl b796ccb04a DAMASK requires gfortran >= 9 2022-04-18 13:18:14 +02:00
Martin Diehl 808ef139ae avoid code duplication by using assumed rank "(..)"
- lack of modern Fortran interface for HDF5 still requires branching to
  call the same code
- not sure how to handle the read function (assumed rank and intent(out)
  ) does not work together
2022-04-18 13:16:45 +02:00
Martin Diehl 954a336d92 Fortran side does not support tags (i.e. 'type hints') 2022-04-16 16:24:29 +02:00
Martin Diehl 3cc3229792 string new line which is added by libfyaml 2022-04-16 16:19:33 +02:00
Martin Diehl f9c43e9db7 Merge remote-tracking branch 'origin/development' into consistent-damage-parameter-names 2022-04-15 10:32:36 +02:00
Martin Diehl dbf5ee84cb better readable 2022-04-14 21:21:32 +02:00
Martin Diehl b56176d670 all YAML related initialization is constant (linear in number of points) 2022-04-14 16:17:17 +02:00
Martin Diehl 3309360e4b avoit out of bounds access 2022-04-14 07:20:16 +02:00
Martin Diehl 563d566a3f made two loops faster
the most annoying one is still slow.
2022-04-14 06:39:19 +02:00
Martin Diehl ca0df3389a avoid long pointer transversal 2022-04-14 00:06:54 +02:00
Martin Diehl 00671f943b easier to understand 2022-04-13 23:45:14 +02:00
Martin Diehl c806885cb5 include libfyaml headers from non-standard locations
the CMake manual promises more than it holds.
Also adding some diagnostics+fixes for zlib, we still assume that it
exists (true on most systems, HDF5 also requires it normally)
see also https://stackoverflow.com/questions/21593
2022-04-13 07:58:31 +02:00
Martin Diehl 723252ef15 libfyaml backend
currently it simply converts the whole file content to flow mode.
The nice thing is: It can convert EVERYTHING to flow mode. libfyaml is
the only library that passes the whole YAML test suite
2022-04-12 23:24:07 +02:00
Martin Diehl 0376de4a11 not needed 2022-04-04 08:17:06 +02:00
Martin Diehl 34cc66f1bf use old interface for previous PETSc versions 2022-04-04 08:14:48 +02:00
Martin Diehl 8d44c55141 support for PETSc 3.17.0
DCHKERRQ has been replaced by PetscCall
2022-04-03 17:56:17 +02:00
Martin Diehl fb633798af following paper 2022-04-01 19:47:40 +02:00
Martin Diehl 945b10e3e6 avoid segmentation fault (null is returned if not scalar) 2022-03-20 00:00:52 +01:00
Martin Diehl 8f9ba9d6e4 test with initial conditions in grid file 2022-03-10 18:51:27 +01:00
Martin Diehl e8383cec69 Merge remote-tracking branch 'origin/development' into initial-temp 2022-03-10 08:52:05 +01:00
Martin Diehl 790ca57ea0 specify initial temperature per point 2022-03-09 21:29:40 +01:00
Martin Diehl da5ba82299 initial condition can be specified per point/cell 2022-03-09 20:40:03 +01:00
Martin Diehl c2453c56f1 Merge remote-tracking branch 'origin/development' into polishing 2022-03-09 15:22:22 +01:00
Philip Eisenlohr 73f01c07d0 clarified colormap default; accept string as colormap name 2022-03-08 09:31:08 -05:00
Martin Diehl b86292d19c Merge branch 'state-type-cleanup' into polishing 2022-03-06 09:31:25 +01:00
Martin Diehl 612f739794 homogenization state is not integrated 2022-03-06 08:33:36 +01:00
Martin Diehl d8de8f8b39 initial conditions are of type real 2022-03-05 22:13:37 +01:00
Martin Diehl f7b18981c9 shorter names (w/o loss of clarity) 2022-03-04 20:17:08 +01:00
Martin Diehl 802957f61e Merge remote-tracking branch 'origin/development' into separate-vtk 2022-03-01 22:52:36 +01:00
Martin Diehl 954b720992 Merge remote-tracking branch 'origin/development' into polishing 2022-03-01 21:41:27 +01:00
Martin Diehl 0604d94e31 also store stdout 2022-02-28 19:02:46 +01:00
Martin Diehl 2cf904fe49 output to logfile helfulf for debug, especially with MPI 2022-02-28 18:54:46 +01:00
Martin Diehl ad8758b340 better don't have unlimited time for planning as default 2022-02-28 16:15:07 +01:00
Martin Diehl 7ee440c1b1 separating functionality for more flexibility 2022-02-28 01:35:39 +01:00
Martin Diehl efa30d1f3a functions don't need acces to variables of function
better keep them out
2022-02-27 17:27:47 +01:00
Martin Diehl 1cae6c4533 keep functionality separated 2022-02-27 17:02:13 +01:00
Martin Diehl c8e70ada62 extend to multiple homogenization scheme 2022-02-27 16:58:40 +01:00
Martin Diehl 53fe11484d not used 2022-02-27 15:50:55 +01:00
Martin Diehl f78c422af9 easier to understand
the condition is there to avoid problems if the dataset is not created
because it is empty (e.g. requesting xi_sl for Nslip=[0])
2022-02-27 15:50:43 +01:00
Martin Diehl 3ee0434836 avoid nasty error in MPI parallel situations 2022-02-24 15:18:37 +01:00
Martin Diehl 28ffdb7c1c simplified 2022-02-24 12:41:14 +01:00
Martin Diehl 2bdf0d11cb check N_constituents only if active 2022-02-24 12:13:22 +01:00
Martin Diehl 8a84f6b07f origin can be negative 2022-02-24 11:24:54 +01:00
Martin Diehl cf3f869877 make clear that mechanical is always initialized 2022-02-23 06:19:16 +01:00
Martin Diehl 852959e1b8 call correct funtion
does nothing than reporting at the moment
2022-02-23 05:44:12 +01:00
Martin Diehl 339d081dd5 simplified logic to reflect what we are doing 2022-02-23 05:42:44 +01:00
Martin Diehl 94c6542122 more helpful error message 2022-02-23 05:33:30 +01:00
Sharan 9ff31d4f2b suggested changes from MR !530 2022-02-22 23:16:14 +01:00
Sharan 176b7b200a Merge remote-tracking branch 'origin/development' into thermal-partioning 2022-02-22 23:08:19 +01:00
Sharan Roongta 3657b2316d Merge branch 'homogenization-output' into 'development'
extra output in phase_thermal and homogenization_mechanical

See merge request damask/DAMASK!530
2022-02-22 11:08:27 +00:00
Sharan Roongta e26e8c715f pass data to homogenization and phase level at the same time 2022-02-21 22:40:41 +01:00
Martin Diehl f6bcabd328 Update crystal structure name 2022-02-21 09:00:00 +00:00
Martin Diehl 2f08624c18 Use centrally defined room temperature 2022-02-19 21:42:38 +01:00
Martin Diehl dce8f9e635 enable output of temperature per phase 2022-02-19 18:56:41 +01:00
Martin Diehl 968e55b0bc output homogogenized F and P
was disabled for historic reasons only
2022-02-19 15:35:38 +01:00
Martin Diehl b44a862a8a data structures to output mechanical results (homogenization) 2022-02-19 14:19:11 +01:00
Martin Diehl d97f515b77 polishing
RGC numerics is still annoying (and was probably never used in the last
10 years)
2022-02-19 13:56:24 +01:00
Philip Eisenlohr 66e4632655 Merge branch 'parallel-mesh' into 'development'
avoid deadlock for MPI runs

See merge request damask/DAMASK!526
2022-02-17 21:37:37 +00:00
Martin Diehl cfe01b83f8 avoid deadlock for MPI runs 2022-02-17 21:37:37 +00:00
Philip Eisenlohr 41389963a7 Merge branch 'python-polishing' into 'development'
python polishing

See merge request damask/DAMASK!528
2022-02-17 20:23:54 +00:00
Martin Diehl eca57d3b5f Merge remote-tracking branch 'origin/development' into dislotwin-fix-TWIP-TRIP 2022-02-17 08:17:39 +01:00
Martin Diehl 89a914bbe7 correct reporting of units 2022-02-17 07:13:39 +01:00
Franz Roters 6fce27deeb Merge branch 'homogenization-respect-fraction' into 'development'
bugfix: change of behavior

See merge request damask/DAMASK!525
2022-02-16 14:30:35 +00:00
Navyanth Kusampudi b0bbb1c286 Merge branch 'spectral-polish' into 'development'
Spectral polish

See merge request damask/DAMASK!524
2022-02-15 12:32:09 +00:00
Martin Diehl c66e2336c2 some versions of ifort have problems with 'do concurrent' 2022-02-14 15:08:35 +01:00
Martin Diehl ebcf0fa625 Merge remote-tracking branch 'origin/development' into homogenization-respect-fraction 2022-02-14 09:19:49 +01:00
Martin Diehl 466682e978 missing rename grid -> cells 2022-02-14 08:32:48 +01:00
Martin Diehl 61e11a0529 use openMP for operations in Fourier space 2022-02-14 08:30:24 +01:00
Philip Eisenlohr 1ecbeb6924 Merge branch 'more-material-examples' into 'development'
added and curated example material.yaml files

See merge request damask/DAMASK!521
2022-02-14 05:06:54 +00:00
Martin Diehl 0008ad1bf8 easier to understand 2022-02-14 05:57:48 +01:00
Martin Diehl ac4beea14b use precalculated dyad 2022-02-14 05:47:50 +01:00
Martin Diehl 99c2f58553 ensure that data is read 2022-02-12 22:38:58 +01:00
Martin Diehl 9d1cc93a81 no need to store dotstate 2022-02-11 14:23:41 +01:00
Martin Diehl b43695067d Merge remote-tracking branch 'origin/development' into nonlocal-standard-access 2022-02-11 12:53:58 +01:00
Martin Diehl 7c18f3f276 simplified 2022-02-11 12:26:50 +01:00
Martin Diehl 90dabadf08 Merge remote-tracking branch 'origin/development' into dislotwin-fix-TWIP-TRIP 2022-02-11 06:05:09 +01:00
Martin Diehl 2110690ae4 Merge remote-tracking branch 'origin/development' into no-global-dot-state 2022-02-09 22:53:04 +01:00
Franz Roters e0ed668ce0 Merge branch 'Fortran-polishing' into 'development'
a number of small improvements

See merge request damask/DAMASK!516
2022-02-09 16:01:00 +00:00
Martin Diehl bd657e6c62 fixed style and corrected copy and paste errors 2022-02-09 12:29:55 +01:00
Martin Diehl 28eda64893 bugfix: change of behavior
fraction needed for calculation of homogenized response
2022-02-08 00:24:06 +01:00
Martin Diehl 345659b0e8 update sta file after each inc 2022-02-07 15:09:26 +01:00
Martin Diehl 739a4b7a26 need to store fraction for proper homogenization 2022-02-07 14:25:03 +01:00
Martin Diehl e3a9adc722 not used 2022-02-07 07:20:15 +01:00
Martin Diehl 2a59251b1d deprecated reporting
crystallite does not exist anymore, information was discretization
related
2022-02-06 22:23:21 +01:00
Martin Diehl a37438ca29 helpful information about the parallel environment 2022-02-06 22:07:13 +01:00
Martin Diehl 0cf0112029 simplified 2022-02-06 15:59:46 +01:00
Martin Diehl 9386ba5ef5 allocate not needed 2022-02-06 12:59:41 +01:00
Martin Diehl 59fdd9b586 in agreement with paper
this is the sytem-wise formulation of D. Steinmetz' model
2022-02-06 10:07:15 +01:00
Martin Diehl 20b2079135 need to read V_mol, default of 1.0 gives strange results 2022-02-06 08:10:35 +01:00
Martin Diehl 519ca6f990 ifort does not allow rename of already imported symbols 2022-02-05 20:00:55 +01:00
Martin Diehl 4ca0ea6af2 avoid linking issues with gfortran+MPI
most likely related to the fact that HDF5 uses the old Fortran
inferface, not MPI_f08 as DAMASK
2022-02-05 18:38:06 +01:00
Martin Diehl 12e7922faf use modern Fortran interface
not possible for HDF5...
2022-02-05 18:37:38 +01:00
Martin Diehl 6c032e3ce6 remove deprecated mappings
almost done with having a consistent access pattern

solver
======
grid: x,y,z; mesh: el,ip

homogenization
==============
interface to solver: ce
internal: ho,en

phase
=====
interface to homogenization: co,ce
internal: ph,en
2022-02-05 10:01:55 +01:00
Martin Diehl 5f0a630fa6 remove deprecated phaseAt/phaseMemberAt 2022-02-05 08:24:07 +01:00
Martin Diehl 6d78400f87 the concept of IP/element_ID should not be used at the DAMASK core 2022-02-05 07:29:00 +01:00
Martin Diehl 3c148b5b0e bugfix: openMP variable was not protected 2022-02-04 18:55:59 +01:00
Martin Diehl 3990536f1c consistent order of arguments 2022-02-04 17:42:05 +01:00
Martin Diehl afed13e2ca ip/el not of interest 2022-02-04 13:23:37 +01:00
Martin Diehl 8aed927989 avoid use of co/ip/el at the phase level 2022-02-04 11:28:54 +01:00
Martin Diehl 3a0596a274 use en/ph access 2022-02-04 09:43:27 +01:00
Martin Diehl 2bd10a1261 avoid use of IP/el 2022-02-04 08:40:15 +01:00
Martin Diehl 900ef0a2c9 store IP neighborhood for ph/en access 2022-02-04 08:03:16 +01:00
Martin Diehl 8b12814eec common variable names 2022-02-04 06:42:14 +01:00
Martin Diehl c70e535da8 avoid access by el/ip 2022-02-04 00:32:13 +01:00
Martin Diehl ce1eb4f59e no need to store dot state
saves memory and flow is easier to understand
2022-02-03 23:40:25 +01:00
Martin Diehl a9a5c8fb73 simplify acces with pointer
naming will be adjusted once global deltaState is removed
2022-02-03 23:08:29 +01:00
Martin Diehl 85ca3a3f24 simplified/standardized 2022-02-03 22:57:32 +01:00
Martin Diehl 0807112a71 new tests with T_ref = 293.15K (20°C)
seems to be the most common choice for room temperature
2022-02-03 22:36:27 +01:00
Martin Diehl a243e10641 Merge remote-tracking branch 'origin/development' into Fortran-polishing 2022-02-03 09:01:33 +01:00
Martin Diehl 2cb3b2cc45 not needed 2022-02-03 07:58:51 +01:00
Sharan 038cdad85e new naming 2022-02-02 23:58:21 +01:00
Sharan d72347fe25 Merge remote-tracking branch 'origin/development' into thermal-restart 2022-02-02 23:07:32 +01:00
Martin Diehl 97f849c098 Merge remote-tracking branch 'origin/typehints_rngseed' into development 2022-02-02 22:45:52 +01:00
Martin Diehl d868a240b2 bugix: change of behavior 2022-02-02 16:45:13 +00:00
Martin Diehl 8fead8e306 relaxed tolerances
for optimized code, the last digit might differ
2022-02-02 13:48:04 +01:00
Sharan 3e73d28631 Merge remote-tracking branch 'origin/development' into thermal-restart 2022-02-01 23:07:55 +01:00
Martin Diehl a14735f3db first step towards removal of global dot state
less state => better code
2022-02-01 13:40:09 +01:00
Martin Diehl 4eb9c3dea7 correct name 2022-02-01 13:40:09 +01:00
Martin Diehl 49ca62f3af only Chuck Norris can divide by zero 2022-02-01 11:22:27 +01:00
Martin Diehl 1871dcd75a small polishing 2022-02-01 09:03:39 +01:00
Martin Diehl 08d3e22bcd size is known 2022-02-01 08:35:00 +01:00
Martin Diehl 39aa243695 Polynomial Class 2022-01-31 14:05:15 +00:00
Martin Diehl a673abb413 indicate that this mapping should be used only for C 2022-01-30 06:24:50 +01:00
Martin Diehl f70df11b67 consistent reporting 2022-01-29 15:59:22 +01:00
Martin Diehl 762f93d724 following naming convention 2022-01-29 15:30:59 +01:00
Martin Diehl 487912cfb0 following Python notation 2022-01-29 15:14:40 +01:00
Martin Diehl 477f2d8167 capitalize constants 2022-01-29 14:49:45 +01:00
Martin Diehl 774ec4e8c4 not used 2022-01-29 14:47:14 +01:00
Martin Diehl dd0f2cfa3c tau is often easier to use than pi
https://tauday.com/tau-manifesto
2022-01-29 14:46:09 +01:00
Martin Diehl 4a84c42112 improving constants
IUPAC does not specify an official ambient temperature, T=273.15K from
standard temperature and pressure (STP) is not particularly suited for our
purposes
2022-01-29 13:49:41 +01:00
Martin Diehl 978aa8a690 Merge remote-tracking branch 'origin/development' into dislotwin-fix-TWIP-TRIP 2022-01-27 15:22:51 +01:00
Martin Diehl ea33b321aa correct calculation of shear
need to convert volume to shear (and back for output)
2022-01-27 08:08:42 +01:00
Martin Diehl 1e748dc54e commenting 2022-01-27 07:28:33 +01:00
Martin Diehl e7ed32ba4e not needed 2022-01-27 00:01:53 +01:00
Martin Diehl 3bb2ae45d3 bugfixes
- L_tw/tr are not in lengths of Burgers vectors anymore
- need to define characteristic shear for tr
2022-01-26 23:57:59 +01:00
Martin Diehl 7d0d13bfed following paper
eq (10), eq (14), eq (49), eq (50), and Fig. 1
2022-01-26 23:28:39 +01:00
Martin Diehl 9e17efd1f8 transformation is for fcc-> hcp 2022-01-26 23:13:56 +01:00
Martin Diehl 95fff5d6f7 limit to TWINNING to fcc 2022-01-26 23:01:47 +01:00
Martin Diehl 8ceab5326f more systematic handling of bcc/hcp case 2022-01-26 22:49:11 +01:00
Martin Diehl d9f96bc0ec following paper, eq. (36) and eq. (37) 2022-01-26 22:33:44 +01:00
Martin Diehl 60e6e90874 avoid global states 2022-01-26 22:21:34 +01:00
Martin Diehl 5267794ff2 second order expansion of temperature-dependent variables 2022-01-26 22:04:44 +01:00
Martin Diehl c5fd467b44 power to one not needed 2022-01-26 21:47:33 +01:00
Franz Roters e7a999ffb1 Merge branch '146_grid-indexing+allocation' into 'development'
avoid duplicated variables + name adjustments

See merge request damask/DAMASK!505
2022-01-26 14:52:43 +00:00
Martin Diehl 68ea33c591 start at 1 for the same loop pattern 2022-01-26 12:21:08 +01:00
Martin Diehl a86dc322fb consistently put the check on the next line 2022-01-26 12:18:26 +01:00
Martin Diehl f1051ec28f polishing 2022-01-21 23:34:42 +00:00
Martin Diehl 96fed368ad name adjustments 2022-01-21 14:51:46 +01:00
Martin Diehl bc1b391449 Merge remote-tracking branch 'origin/development' into 146_grid-indexing+allocation 2022-01-21 07:23:24 +01:00
Sharan Roongta c2a822d8fd keys() function for dictionary as in Python.
Does not work for gfortran which fails with an ICE.
2022-01-20 23:45:47 +00:00
Martin Diehl 292cbdee30 consistent name 2022-01-20 14:56:21 +01:00
Martin Diehl 7bd8452bf8 set return value 2022-01-20 07:56:45 +01:00
Martin Diehl 7b1080fdb7 better and consistent variable name 2022-01-20 07:42:16 +01:00
Martin Diehl 1f86111f57 call SNESSetDM after DMDASNESSetFunctionLocal
following example ex5f.F90, seems to resolve segmentation fault
2022-01-19 22:57:22 +01:00
Martin Diehl fe094939e6 better to understand 2022-01-19 19:43:54 +01:00
Martin Diehl 0f4f2b6717 use only grid, not (x/y/z) start and end 2022-01-19 19:38:07 +01:00
Martin Diehl 89cb018189 polishing 2022-01-19 18:58:46 +01:00
Martin Diehl 3d6dcad385 Merge remote-tracking branch 'origin/thermal-solver-improvements' into 146_grid-indexing+allocation 2022-01-19 18:50:55 +01:00
Martin Diehl 25ddec76e7 avoid (x/y/z)end and (x/y/z)start, same information is in grid 2022-01-19 17:41:16 +01:00
Martin Diehl 96ff3314a3 simplified 2022-01-19 17:10:47 +01:00
Martin Diehl 642df40634 one-based counting 2022-01-19 16:56:54 +01:00
Sharan Roongta 1ad537b60c better to use global grid dimensions
also checking early allocation of Temperature field
2022-01-19 16:54:10 +01:00
Martin Diehl b18483cc6e simplify MPI debugging
needs manual modification in the source code
2022-01-19 16:45:14 +01:00
Martin Diehl 869fdc847a Merge branch 'development' into misc-improvements 2022-01-18 11:02:18 +01:00
Martin Diehl c5fd6a3677 random seed should contain some entropy
setting all elements to the same value does not make sense. Moreover,
negative values are allowed
2022-01-18 10:47:26 +01:00
Philip Eisenlohr 8b5122f52a Merge branch 'physics-based-hex-interactions' into 'development'
Physics based hex interactions

See merge request damask/DAMASK!495
2022-01-17 15:24:05 +00:00
Sharan Roongta 40ee4d3dd1 Merge branch 'petsc-64bit-integer' into 'development'
support for PETSc with 64bit integers

See merge request damask/DAMASK!496
2022-01-17 09:16:39 +00:00
Franz Roters 1d2bbc8cd9 Merge branch 'dislotwin-fix-tangent' into 'development'
corrected tangent calculation for twinning and transformation

See merge request damask/DAMASK!492
2022-01-17 07:57:51 +00:00
Martin Diehl a37178ddee handle case of -0.0
-0.0 < 0.0 ! false
so need sign to change direction for also for the corner case of -0.0
2022-01-15 12:28:39 +01:00
Martin Diehl d1cd125a5b direct array reversal, don't duplicate FFTW manual 2022-01-15 12:27:07 +01:00
Philip Eisenlohr 2c054f2b38 use same hex-hex interaction documentation as webpage 2022-01-13 11:23:09 -05:00
Philip Eisenlohr 45e33782e4 documentating more hex interactions 2022-01-13 10:42:05 -05:00
Martin Diehl 82dabe29c1 mesh: separate kind for DAMASK and PETSc integers 2022-01-13 16:30:42 +01:00
Philip Eisenlohr 4562f4262c add documentation to source code 2022-01-13 10:14:36 -05:00
Martin Diehl 29530da579 use correct kind of constants for calls to MPI/PETSc 2022-01-13 13:50:30 +01:00
Martin Diehl 91a3ea96ec final MPI-DAMASK integer kind decoupling
bugfix: set error for openMP-calucations
2022-01-13 13:21:44 +01:00
Martin Diehl d7dbb6ffc2 needs to be public for Marc 2022-01-13 12:03:22 +01:00
Martin Diehl a7417a7ad7 default integer, PETSc integer, and MPI integer might be different 2022-01-13 12:02:33 +01:00
Martin Diehl a3a3388855 decouple DAMASK default integer from MPI default integer 2022-01-13 10:25:45 +01:00
Martin Diehl 1c46e7ea1a not needed 2022-01-13 08:30:46 +01:00
Martin Diehl 8223dc7fa7 polishing
MPI, HDF5, PETSc, and DAMASK might have different integer kinds ..
2022-01-13 08:17:31 +01:00
Martin Diehl 3fb5bd459c pInt leftovers 2022-01-13 07:44:15 +01:00
Martin Diehl 4727652856 default integer is set via a compiler flag 2022-01-13 07:37:38 +01:00
Sharan Roongta 236f0297ac test added 2022-01-12 20:42:37 +01:00
Martin Diehl fd3c18ea4d calculate global entry in 64 bit 2022-01-12 17:58:44 +01:00
Martin Diehl ae0eead748 write out mapping as 64 bit integer 2022-01-12 17:44:07 +01:00
Martin Diehl 18913bb94e autodetect datatype 2022-01-12 17:33:14 +01:00
Martin Diehl a87db2ba0b test for long long integer 2022-01-12 16:56:24 +01:00
Martin Diehl 4bfc814a53 Merge remote-tracking branch 'origin/development' into petsc-64bit-integer 2022-01-12 16:37:22 +01:00
Franz Roters 76fe2d2b36 Merge branch 'misc-improvements' into 'development'
polishing

See merge request damask/DAMASK!497
2022-01-11 15:45:09 +00:00
Sharan Roongta e80d91e30a thermal restart (WIP) 2022-01-11 16:11:18 +01:00
Martin Diehl 16fbd1757c integer exponents are potentially faster 2022-01-10 20:50:46 +01:00
Martin Diehl eea8aa94af not used 2022-01-10 18:50:28 +01:00
Martin Diehl 1026d56842 credit where credit is due
referencing DOI gives faster access to actual data
2022-01-09 08:05:42 +01:00
Martin Diehl a884b99aa9 Merge remote-tracking branch 'origin/development' into physics-based-hex-interactions 2022-01-08 20:45:46 +01:00
Martin Diehl dd6e9a016e just off by 46 orders of magnitude ;) 2022-01-08 12:07:29 +00:00
Philip Eisenlohr b12a180974 added literature reference for constitutive law 2022-01-06 09:54:33 -05:00
Martin Diehl 1140625b12 copy and paste error 2022-01-04 17:29:45 +01:00
Martin Diehl 03e3fbd98f compute only when needed 2022-01-04 07:44:14 +01:00
Martin Diehl 4a7f23069c avoid misleading variable name 2022-01-04 07:32:56 +01:00
Martin Diehl 79fa888c99 Merge remote-tracking branch 'origin/development' into dislotwin-fix-tangent 2022-01-04 07:05:40 +01:00
Sharan Roongta b8203e94d8 Merge branch 'pure-LAPACK' into 'development'
improved function attributes

See merge request damask/DAMASK!491
2022-01-03 14:07:54 +00:00
Martin Diehl 510a26ded9 is used in dislotwin according to original paper 2022-01-03 10:36:23 +01:00
Martin Diehl 03c6708629 polishing 2022-01-01 19:52:32 +01:00
Martin Diehl d181b988c1 using vector access 2022-01-01 19:52:20 +01:00
Martin Diehl 770cf33667 correct calculation of tangent.
thanks to Seyedamirhossein Motaman (RWTH Aachen) for reporting
2022-01-01 19:51:31 +01:00
Martin Diehl b34655b7fc functions without side-effects are 'pure'
basically all 'getter' functions should be pure
2022-01-01 11:39:14 +01:00
Martin Diehl 2f74e0d070 avoid failing self test
increase number of samples to have less corner cases.
Needs to be allocatable to avoid stack/heap issue on ifort
2022-01-01 11:39:02 +01:00
Martin Diehl e678b231d9 following naming convention 2021-12-31 13:32:18 +01:00
Martin Diehl 017c182640 branch only once 2021-12-31 13:30:53 +01:00
Martin Diehl 0116e2dae6 bugfix: write only to active twin/trans system 2021-12-31 10:44:12 +01:00
Martin Diehl f2b6ddece1 reduce memory footprint 2021-12-31 08:12:30 +01:00
Martin Diehl d130225c9f polishing 2021-12-31 08:12:17 +01:00
Martin Diehl da00f33487 transformation is only for fcc 2021-12-31 08:11:12 +01:00
Martin Diehl 1661b815b2 correct calculation of temperature dependent stacking fault energy 2021-12-31 08:11:01 +01:00
Martin Diehl de9183af4e functions without side-effects are 'pure'
basically all 'getter' functions should be pure
2021-12-31 08:10:49 +01:00
Martin Diehl 95c64f7a0a avoid failing self test
increase number of samples to have less corner cases.
Needs to be allocatable to avoid stack/heap issue on ifort
2021-12-31 08:10:09 +01:00
Martin Diehl fb51e3c4cd functions have no side-effects, hence 'pure' 2021-12-29 07:19:26 +01:00
Martin Diehl 59bb264b5f LAPACK routines can be considered pure
all arguments have 'intent' specification and don't access any global
variables.
output to screen only occurs in the case that someting goes wrong
2021-12-29 07:09:52 +01:00
Martin Diehl 4583c17080 corrent 'intent' specification
- http://www.netlib.org/lapack/explore-html/d7/d3b/group__double_g_esolve_ga5ee879032a8365897c3ba91e3dc8d512.html
- http://www.netlib.org/lapack/explore-html/dd/d9a/group__double_g_ecomputational_ga56d9c860ce4ce42ded7f914fdb0683ff.html
2021-12-29 07:00:28 +01:00
Martin Diehl 1e965c42b7 don't rely on ML
avoid dependencies to external packages as much as possible
2021-12-27 17:44:22 +01:00
Martin Diehl 1ddf1e5694 support for PETSc with 64bit integers
compiles, but untested
2021-12-21 23:53:46 +01:00
Martin Diehl e10dea5b6c easier to understand 2021-12-19 22:53:48 +01:00
Martin Diehl 00230d482f use data from other physics directly
more clear code, simplified interfaces
2021-12-19 22:07:23 +01:00
Martin Diehl 5af6cc288b whitespace adjustments 2021-12-19 21:46:10 +01:00
Martin Diehl f833d348e0 testing random sampling 2021-12-17 08:01:15 +01:00
Martin Diehl f40d731fe1 use the Box-Muller transform instead of random sampling
still needs testing.
2021-12-16 21:22:44 +01:00
Martin Diehl 6ba2a08e5a easier to read 2021-12-11 11:50:40 +01:00
Martin Diehl d6ba73d9e2 consistent names 2021-12-11 09:54:46 +01:00
Martin Diehl f51633d43a forall is deprecated
do concurrent is the successor but ifort had problems and generated
faulty code
2021-12-11 09:01:42 +01:00
Martin Diehl 7d7d0c2659 only local variable are good variables 2021-12-11 08:49:30 +01:00
Martin Diehl a23a714bd0 polishing 2021-12-07 19:10:24 +01:00
Sheng Zhang d66b9e1896 subdivision of interaction matrix for hcp 2021-12-06 16:51:18 +01:00
Sheng Zhang a4cd663fc0 Merge branch 'no-2prism-hex' into development 2021-12-06 16:45:01 +01:00
Martin Diehl fe2123bae4 2. order prismatic systems are not needed
not clear for which material they have been introduced, according to
T.R. Bieler and P. Eisenlohr they are typicall not active in any
material of interest
2021-12-06 12:23:24 +01:00
Martin Diehl 8ade749f05 avoid conversions 2021-12-06 08:55:00 +01:00
Martin Diehl 2fb368cf8c consistent space (as in 'end module' etc) 2021-12-06 07:59:40 +01:00
Martin Diehl 08a709c6d9 capitalize HDF5 prefix 2021-12-06 07:55:22 +01:00
Martin Diehl 2f067b544e use variables, not descriptors 2021-12-06 07:55:13 +01:00
Martin Diehl c818756f68 wrong check
iand is used for checking, see https://support.hdfgroup.org/HDF5/doc/RM/H5Z/H5Zget_filter_info.htm
2021-12-02 20:51:33 +01:00
Martin Diehl 731e20261c bugfix for HDF5 without deflate filter
before inquiring whether a filter supports compression/decompression, we
first need to check whether it is available at all to avoid raising an
error.
Extended the check to the shuffle filter
2021-12-02 13:00:59 +01:00
Martin Diehl 5abfe3c214 Merge remote-tracking branch 'origin/development' into MSC-Version 2021-12-01 15:35:49 +01:00
Sharan Roongta 7e7098baf7 Merge branch 'rotate-Voigt' into 'development'
Rotate voigt

See merge request damask/DAMASK!463
2021-11-29 16:47:39 +00:00
Nikhil Prabhu 96e4cb591c Merge branch 'integer-exponents' into 'development'
Using integer exponent

See merge request damask/DAMASK!467
2021-11-29 07:32:04 +00:00
Philip Eisenlohr a531b7ccae transitioned remaining real exponents to int 2021-11-28 12:46:26 -05:00
Martin Diehl 81daebd0e6 Merge remote-tracking branch 'origin/development' into integer-exponents 2021-11-27 20:44:26 +01:00
Martin Diehl 1fbeabc949 Merge remote-tracking branch 'origin/development' into rotate-Voigt 2021-11-27 19:55:02 +01:00
Martin Diehl ccd6e44b6b Merge remote-tracking branch 'origin/development' into 134-output_none 2021-11-27 19:17:27 +01:00
Philip Eisenlohr 2fbe34497e integer exponents 2021-11-26 14:13:04 -05:00
Martin Diehl 825eb3824b polishing 2021-11-26 20:10:21 +01:00
Philip Eisenlohr 6cad6bc5cf clarify slip plane for (first) pyr<a> 2021-11-26 13:01:40 +01:00
Martin Diehl b88ab1af48 simplify search for interaction parameters 2021-11-26 13:01:40 +01:00
Martin Diehl bfc6b69ee2 integer exponents: faster and shorter 2021-11-25 20:52:22 +01:00
Franz Roters f435062a1d support for Marc2021.3.1 2021-11-25 17:30:22 +01:00
Martin Diehl 72c717d51d simplified/correct type 2021-11-25 15:37:13 +01:00
Sharan Roongta 271bb8df88 being consistent 2021-11-25 15:03:00 +01:00
Sharan Roongta 90f967cc86 Merge remote-tracking branch 'origin/T_ref300' into dynamic-C 2021-11-25 12:11:38 +01:00
Martin Diehl fb8c515a98 capitalize constants
not sure whether we should make exceptions for k_B and T_room
2021-11-25 11:52:52 +01:00
Sharan Roongta 8b06d97e84 Merge remote-tracking branch 'origin/T_ref300' into dynamic-C 2021-11-25 11:18:25 +01:00
Martin Diehl e941867290 single source of truth 2021-11-25 06:23:26 +01:00
Martin Diehl bc30248b95 0K is not a good reference 2021-11-25 06:12:55 +01:00
Sharan Roongta 35f20811cb thermal dependent C 2021-11-24 23:21:31 +01:00
Philip Eisenlohr da23c916ca polish 2021-11-21 15:49:04 -05:00
Martin Diehl 28ff027b38 exploit symmetry for stress calculation 2021-11-20 22:36:01 +01:00
Martin Diehl a857285e34 backward transformation for Voigt 2021-11-20 22:09:01 +01:00
Martin Diehl f6440f7f17 need to check 'any', adjusted tolerance 2021-11-20 15:18:48 +01:00
Martin Diehl 87100d1dce avoid conversion Voigt-6x6 to 3x3x3x3 2021-11-20 15:15:59 +01:00
Martin Diehl a6c311f410 commented 2021-11-20 12:16:32 +01:00
Martin Diehl 021d614daf using Voigt notation
This is a bugfix with a change of behavior
2021-11-19 20:44:30 +01:00
Martin Diehl ff9fa1d4f7 using Voigt notation instead of proprietary scaled 6x6 notation
Note: This results in a change of behavior for the transformation
systems of dislotwin. I assume that this fixes a bug, but still need to
confirm where the equations in lattice_C66_trans come from
2021-11-19 07:33:59 +01:00
Martin Diehl fa8218124a avoid conversions 2021-11-18 22:02:19 +01:00
Martin Diehl 038dd1fc40 correct names
whether C66 is homogenized or not is a decision of the caller
2021-11-18 21:31:08 +01:00
Martin Diehl dfe6d0a195 more support for Voigt notation 2021-11-18 21:06:38 +01:00
Martin Diehl 020ef64d7d explicit conversions 2021-11-18 19:37:48 +01:00
Martin Diehl 8a8fdfc93c use Voigt notation
there is no advantage of using the symmetrized conversions
2021-11-18 17:33:08 +01:00
Martin Diehl 4d29393ced simplified 2021-11-18 16:59:23 +01:00
Martin Diehl f7a42bdc1a avoid conversion to 3333 2021-11-18 16:56:36 +01:00
Martin Diehl 8d64a1c2f2 mark compressed notation 2021-11-18 16:37:34 +01:00
Martin Diehl 72c07cfc17 'present' propagates 2021-11-18 16:33:21 +01:00
Martin Diehl 29771feaae cleaning 2021-11-18 14:43:05 +01:00
Martin Diehl eee455c0d3 polishing 2021-11-18 13:12:14 +01:00
Sharan Roongta 0badba032b Merge remote-tracking branch 'origin/development' into dynamic-C 2021-11-18 10:29:33 +01:00
Sharan Roongta 55d6b1dd1a preparing for temperature dependent C by calling it dynamically 2021-11-17 21:35:39 +01:00
Franz Roters 262ff03b9f more consistent formatting of loops 2021-11-17 09:11:30 +01:00
Philip Eisenlohr 4ebf14317a Merge branch 'development' into pretty-print-init 2021-11-16 12:56:38 -05:00
Franz Roters 58410709b9 Merge branch '136-skip-plasticity-calculations-for-purely-elastic' into 'development'
reduce computation effort for plasticity==none

Closes #136

See merge request damask/DAMASK!452
2021-11-16 16:28:25 +00:00
Philip Eisenlohr 43ae4983ed fixed misaligned/too short "writing..." statements 2021-11-15 12:58:59 -05:00
Philip Eisenlohr 69843d0833 Merge branch 'development' into pretty-print-init 2021-11-15 12:39:14 -05:00
Philip Eisenlohr da9fdf53d2 consistent indentation and line-spacings in reporting 2021-11-15 12:35:44 -05:00
Nikhil Prabhu 64d70d9be3 user option to have no output
f_out = none
2021-11-15 14:39:29 +01:00
Martin Diehl f7dbda31e8 style adjustments
- two empty lines after variables
- enddo, endif should have space
2021-11-14 06:46:01 +01:00
Philip Eisenlohr 2408b74cac reduce computation effort for plasticity==none 2021-11-14 06:45:37 +01:00
Martin Diehl aa6efd21cd Merge remote-tracking branch 'origin/development' into initial-eigenstrain 2021-11-12 08:46:50 +01:00
Martin Diehl 8138d3a180 style adjustments 2021-11-11 23:59:48 +01:00
Martin Diehl ba31ff7263 do not rely on ML per default 2021-11-11 23:23:14 +01:00
Martin Diehl b7ad5b3167 'standard' style 2021-11-10 20:53:20 +01:00
Philip Eisenlohr 186b688b04 only look for opening part of <CellData> tag 2021-11-09 15:10:19 -05:00
Martin Diehl 0514ca7a56 Merge remote-tracking branch 'origin/development' into initial-eigenstrain 2021-11-08 18:49:41 +01:00
Martin Diehl a041551b9f Merge remote-tracking branch 'origin/development' into mesh-order 2021-11-03 07:57:59 +01:00
Martin Diehl f4f0163d5e Merge remote-tracking branch 'origin/development' into initial-eigenstrain 2021-11-02 13:22:47 +01:00
Martin Diehl e0b6a28b48 better matching name 2021-10-31 22:13:36 +01:00
Martin Diehl 737eff9179 bugfix: change of behavior
v_0 was erroneously introduced
use tau = (tau_pos+tau_neg)/2
2021-10-31 18:59:51 +01:00
Martin Diehl 6d117882c5 use precalculated value 2021-10-31 17:29:35 +01:00
Martin Diehl fbc4865c30 mathematically equivalent re-formulation
allows to disable contribution from grain size by setting it to a large
value
2021-10-31 15:42:18 +01:00
Martin Diehl f5fe0b9dca bugfix: change of behavior
negative values for the resolved stress do not make sense.
The paper does not take this into account (eq (14), Cereceda et. al
2016). According to my understanding, only the non-thermal contributions should be
substracted, so abs(tau_pos)/abs(tau_neg) would not be sufficient.
2021-10-31 09:53:58 +01:00
Martin Diehl e20b705f54 following dislotwin 2021-10-30 23:02:51 +02:00
Martin Diehl bff186051c simplified 2021-10-30 22:54:02 +02:00
Martin Diehl bb757cf82e style adjustments 2021-10-30 13:15:03 +02:00
Martin Diehl f0a33b452f unifying style 2021-10-28 07:05:14 +02:00
Martin Diehl b4ff89f304 improved test 2021-10-27 22:54:26 +02:00
Martin Diehl a00c6743c3 symbolic notation in numerics.yaml
- p_i: integration order
- p_s: shape function order

ensure working combination (p_s = p_i: full integration, p_s = p_i+1:
reduced integration)
2021-10-26 11:51:08 +02:00
Daniel Otto de Mentock fc42665838 Merge branch 'modern-complex-components' into 'development'
better readable

See merge request damask/DAMASK!444
2021-10-22 10:48:40 +00:00
Martin Diehl 256c48831e better readable 2021-10-19 23:08:21 +02:00
Martin Diehl 2e340d3489 forgotten rename 2021-10-15 22:19:58 +02:00
Martin Diehl 519bb857d7 save list of files used for compilation
helpful for debugging and creating automated documentation
2021-10-15 22:15:08 +02:00
Martin Diehl c628c028dc SYNTAXONLY for mesh, avoid code duplication 2021-10-15 22:14:37 +02:00
Martin Diehl dd7549a381 seems to work without further changes 2021-10-06 07:50:42 +02:00
Martin Diehl 29431eb8c5 same reporting as in python 2021-09-12 21:55:14 +02:00
Martin Diehl 949eea1624 bugfix: did not work with VTK 8 2021-09-01 11:07:39 +02:00
Martin Diehl 566e0445fc old url is not working anymore 2021-08-25 08:18:46 +02:00
Martin Diehl 129ff28692 Merge remote-tracking branch 'origin/master' into misc-improvements 2021-08-24 16:04:32 +02:00
Sharan Roongta 9061297e6e typo 2021-08-19 19:57:52 +02:00
Martin Diehl caf9a29b73 useful information, especially in logs from bug reports 2021-08-19 07:10:00 +02:00
Sharan Roongta 411f35272a offset should have been taken into account (like earlier)
new changes should not break old functionality
2021-08-19 06:10:44 +02:00
Martin Diehl 49ccbf3eb8 still not perfect:
https://stackoverflow.com/questions/32411963
2021-08-18 22:20:30 +02:00
Sharan Roongta 93d23fa6bb Merge remote-tracking branch 'origin/development' into YAML-bug-fix 2021-08-17 18:57:14 +02:00
Sharan Roongta a1fd45bded offset should have been taken into account (like earlier)
new changes should not break old functionality
2021-08-17 17:46:22 +02:00
Martin Diehl 4160c4fdb4 fix for parallel HDF5
if filters are applied, writing from one process does not work if the
file is opened for parallel write
2021-08-15 13:26:15 +02:00
Martin Diehl 497bf2c645 avoid errors for empty datasets
empty dataset cannot be chunked, but filters can only be applied to
chunked datasets
2021-08-14 20:44:59 +02:00
Martin Diehl 1963343cd8 avoid issues with empty files
optional files (numerics.yaml, debug.yaml) can be empty
2021-08-14 20:01:25 +02:00
Martin Diehl 30d9f57db0 also compress string datasets
results in different type (numpy string instead of numpy object), tests need to be adjusted
2021-08-14 16:28:51 +02:00
Martin Diehl 595cc4e59e always chunk data
for small datasets:
- only one chunk
- no compression
2021-08-14 15:48:07 +02:00
Martin Diehl 01d5458611 correct line continuation 2021-08-11 14:32:21 +02:00
Martin Diehl c2e86a2b2a lessons learned from compilation with Intel 2021.3 2021-08-10 23:47:13 +02:00
Vitesh Shah b29b0ecd71 Merge branch 'development' into report-systems 2021-08-10 09:16:13 +02:00
Philip Eisenlohr f75235f6a9 Merge branch 'more-flexible-L' into 'development'
more flexibility for the L in the load case

See merge request damask/DAMASK!420
2021-08-09 21:27:13 +00:00