dd3b385ae5
correct dotT passed
2022-09-29 15:04:57 +02:00
0c83245d4b
example files for TWIP/TRIP
...
I'm not able to reproduce the results from https://doi.org/10.1016/j.actamat.2016.07.032 ,
but these parameters give results that are qualitatively ok
2022-09-22 16:39:23 +02:00
bb65d58214
add read-in init phi, correct write-out damage result
2022-09-21 08:50:00 +02:00
784cd3405e
clean termination in case of MPI runs (no deadlock)
2022-09-10 23:53:59 +02:00
1add486115
don't rely on PETSc for MPI init
2022-09-10 23:37:39 +02:00
b11ca71786
no need to pass determinant if not needed
2022-09-10 10:31:18 +02:00
043415c4bb
unused and untested
2022-08-31 09:06:11 +00:00
8c097b08d5
missing declaration
2022-08-29 16:08:24 +02:00
0b9597e74e
better error message/simpler code
2022-08-16 18:26:50 +02:00
fbc6a1ebbf
following naming convention
...
the variable is NOT related to the base64 module
2022-08-16 17:10:49 +02:00
237bda5ccf
ensuring matching domain decomposition for all transforms
2022-07-29 07:29:20 +02:00
aee8ecd43d
Merge remote-tracking branch 'origin/development' into prepare-transposed-FFTW
2022-07-29 07:27:12 +02:00
27a8610d92
loops over tensors in fourier space need to correspond to transposed structure
2022-07-22 14:58:30 +02:00
b1257d6b54
correcting wrong access to scalarfield_fourier
2022-07-19 14:47:05 +02:00
dda157aa5a
accesses to fourier space tensors now need to correspond to transposed structure
2022-07-13 14:10:13 +02:00
bb63048a0f
Merge branch 'implicit-none-external' into 'development'
...
implicit none cover external
See merge request damask/DAMASK!610
2022-07-08 11:43:19 +00:00
ec0c486a2c
transition to transposed storage
2022-07-06 18:01:39 +02:00
c3ba8b6588
dot state is 0 in isibrittle
2022-07-02 18:59:21 +02:00
771ccb4485
testing average behavior
2022-07-01 14:33:10 +02:00
fc76f9f60f
preparing for use of transposed data in Fourier space
2022-06-30 22:23:27 +02:00
44ecedc7b0
unified names
2022-06-30 22:01:35 +02:00
af2eb3e51d
systematic names
2022-06-30 21:59:21 +02:00
ef8f0becd4
only used within module
2022-06-30 21:45:49 +02:00
64fad03b97
explicit casting
2022-06-27 23:39:54 +02:00
60e097a04e
something is wrong with interfaces for 64 bit
2022-06-27 22:35:29 +02:00
de1633f420
limit access
2022-06-27 21:51:44 +02:00
61dc14e0b9
Merge remote-tracking branch 'origin/development' into implicit-none-external
2022-06-27 15:13:20 +02:00
de89d0fe38
Merge branch 'Marc-Precision-handling' into 'development'
...
Marc precision handling
See merge request damask/DAMASK!607
2022-06-27 08:37:41 +00:00
3b57934d6e
Marc precision handling
2022-06-27 08:37:41 +00:00
445a091fec
easier to understand
2022-06-24 07:36:25 +02:00
2f1904efec
only MPI_f08 is standard conforming
2022-06-21 23:11:22 +02:00
b8c3d75700
[skip sc] enforce interfaces (quick fix: declare as external)
2022-06-21 22:59:01 +02:00
074cdf5dff
following default style
2022-06-15 20:15:35 +02:00
0b8473d7ec
Merge remote-tracking branch 'origin/development' into polishing
2022-06-15 20:13:39 +02:00
703798b080
test needs update after change of parameter names for sb
2022-06-15 08:31:25 +02:00
576c79a619
following DAMASK paper
2022-06-13 14:08:45 +02:00
0d63284c01
increase test coverage
2022-06-12 16:16:25 +02:00
f60c950a7c
numerically better normalization
...
slightly more expensive, but guarantees a det(R) = 1.0
2022-06-12 10:25:14 +02:00
9f4e354b12
polishing
2022-06-11 23:12:30 +02:00
9e0a0ee166
not needed
2022-06-11 23:04:21 +02:00
f8833043b3
consistent capitalization
2022-06-08 23:28:41 +02:00
78838c2f75
consistent variants including space
2022-06-08 23:27:09 +02:00
fa974574af
Merge branch 'consistent-damage-parameter-names' into 'development'
...
Consistent damage parameter names
See merge request damask/DAMASK!593
2022-06-04 11:27:28 +00:00
1b5194288b
polished tests, consistent variable name
2022-06-04 07:26:45 +02:00
5155a3f958
Merge branch 'MPI-FFTW-fix' into 'development'
...
bugfix: prevent segmentation fault
Closes #192
See merge request damask/DAMASK!595
2022-06-02 16:13:24 +00:00
b8530bbcc9
Merge branch 'implicit-none-in-interface' into 'development'
...
implicit none does not propagate
See merge request damask/DAMASK!596
2022-05-31 12:06:03 +00:00
3d10d29254
Merge branch 'warning-error-cleanup' into 'development'
...
more flexible error/warning handling
See merge request damask/DAMASK!594
2022-05-28 16:56:53 +00:00
d858d753e3
implicit none does not propagate
...
each subroutine/function is independent and not part of a scope
2022-05-27 22:38:47 +02:00
6fa87b4038
not needed anymore
2022-05-27 20:58:18 +02:00
2bfcc4d0b8
standardized reporting
2022-05-27 20:53:16 +02:00
b56ded62d9
encapsulate data, prefix only public functions
2022-05-27 18:01:40 +02:00
f85e8a3ff4
more precise warning for fftw_plan_mode
2022-05-27 12:00:53 -04:00
75bd643258
more precise warning for fftw_plan_mode
2022-05-27 11:58:10 -04:00
d66c777d6e
introduced "IO_panel" to write statements to STDERR
2022-05-27 11:47:14 -04:00
dc59beb59c
following advince from FFTW3 manual
...
silences a lot of gfortran warnings about unused variables
2022-05-27 09:54:00 +02:00
064b9c5cc4
bugfix: prevent segmentation fault
...
need to rely on FFTWs calculation for amount of storage needed
2022-05-27 09:53:04 +02:00
6c6b3e64b3
more flexible reporting
2022-05-27 09:38:47 +02:00
cfa2be44e9
internal errors should trigger error stop
2022-05-27 08:48:42 +02:00
f7d23ad151
internal variable, no prefix needed
2022-05-27 08:40:01 +02:00
f31dd8cbe8
unknown error/warning numbers are internal errors
2022-05-27 08:34:52 +02:00
f90523eb07
more flexible reporting
2022-05-27 08:33:50 +02:00
5f0ae4fe7a
user errors are catched earlier
...
internal errors (essentially programming faults) should stop with 'error
stop'
2022-05-27 06:41:55 +02:00
79fad5ca19
IP was only used for an argument that is NOT the IP ID
2022-05-27 06:41:15 +02:00
1d4c476cd4
collect errors for more helpful message
2022-05-27 06:30:25 +02:00
d5db083fec
more convenient to see all invalid parameters
2022-05-27 00:25:25 +02:00
7a23699aa4
not needed
...
error occurs in <phase ... init>
2022-05-27 00:24:40 +02:00
724c4fcf5d
not used
...
ip,el,g is anyways not flexible enough. Remove unused arguments before
developing a more flexible approach
2022-05-27 00:23:51 +02:00
19b78cb647
easier to read
2022-05-26 23:29:06 +02:00
82cad00f81
simplified interface
2022-05-26 19:07:23 +02:00
a514d30060
standardized names
2022-05-26 19:03:29 +02:00
77f586b1d7
Merge remote-tracking branch 'origin/development' into consistent-damage-parameter-names
2022-05-22 23:35:42 +02:00
f42bb5d175
mitigate rounding errors
2022-05-20 06:43:32 +02:00
491e2ec0b2
avoid negative zero when not needed
2022-05-20 06:30:07 +02:00
6b6c2548c5
Merge branch 'development' into initial-V_e
2022-05-19 17:03:09 +02:00
41a732f62d
assumed rank solution gives wrong results #194
2022-05-19 16:38:37 +02:00
556d9d840e
specifying V_e is more natural than F_i
2022-05-19 01:15:17 +02:00
85fa92ee1f
Merge branch 'use-openMP-module' into 'development'
...
using the module is the recommended approach
See merge request damask/DAMASK!582
2022-05-17 12:57:15 +00:00
5f3203cecf
Merge branch 'element-cleanup' into 'development'
...
only relevant for Marc
See merge request damask/DAMASK!583
2022-05-17 12:56:50 +00:00
c0bb576117
Merge remote-tracking branch 'origin/development' into sigint-to-quit
2022-05-13 11:58:18 +02:00
3f85027b9e
better use SIGINT for actions triggered by the user
...
SIGTERM is send by MPI if one process fails, catching it results in
deadlocks
2022-05-13 11:58:03 +02:00
6b17787be1
only relevant for Marc
2022-05-13 10:02:02 +02:00
05d3a92944
using the module is the recommended approach
2022-05-13 08:43:24 +02:00
6f7e8491bc
Merge branch 'Marc2022.1' into 'development'
...
Marc2022.1
See merge request damask/DAMASK!579
2022-05-12 20:38:25 +00:00
0b6ead1a48
avoid console-spam during initialization
2022-05-12 15:36:12 +02:00
53796fce7a
trustworthy reference
2022-05-08 20:10:12 +02:00
b376b10b7a
classic Intel gives FPE
2022-05-08 17:47:20 +02:00
10d8a63cb6
not used
...
and current code is not good (not using Horner scheme)
2022-05-08 17:18:15 +02:00
d713026f7e
fast evaluation for (most common) case of constant
2022-05-08 16:49:30 +02:00
b2052cb3c7
less strict tolerances
...
values can be in the order of 1e5, so 1e-6 precision is not too bad
2022-05-08 16:41:19 +02:00
8f9fbb30e5
use fused multiply-add where possible
...
only possible for Intel compiler
2022-05-08 15:48:13 +02:00
5b8e5591ed
Merge remote-tracking branch 'origin/development' into order4-polynomial
2022-05-08 14:35:48 +02:00
240426402c
using (faster) Horner evaluation
...
https://rosettacode.org/wiki/Horner%27s_rule_for_polynomial_evaluation
2022-05-08 13:32:14 +02:00
72c29f744c
better tests
2022-05-08 12:49:29 +02:00
7d18ed307d
hickup in documentation
2022-05-08 09:30:26 +02:00
2741fbd977
whitespace adjustments
...
- 1 empty line between dummy arguments/return value
- 2 empty lines between variable definition and actual code
2022-05-08 09:27:21 +02:00
ec184cb8fe
need to relax absolute tolerance
...
absolute values for quartic become quite high
2022-05-08 08:30:58 +02:00
9605a5c2de
polynomial expansion up to order 4
2022-05-07 23:04:06 +02:00
71e4fa222c
generic code for variable order
2022-05-07 22:53:31 +02:00
70b9943920
allow to specify only quadratic term in Dict
2022-05-07 22:47:13 +02:00
7cf3bcb9c9
easier to read
2022-05-07 22:01:47 +02:00
7eddfab994
Merge branch 'development' into Marc2022.1
2022-05-06 18:18:55 +02:00
da595d46db
add support for Marc2022.1
2022-05-04 14:56:50 +02:00
6236ad52d1
consistent naming
2022-05-03 13:00:28 +02:00
fc4619189f
unified capitalization
2022-05-03 12:55:27 +02:00
be39865ff7
more systematic naming
2022-05-02 09:52:15 +02:00
e29a732d9f
improved naming
2022-04-29 14:58:12 +02:00
730cda2020
more explicit name
2022-04-29 14:50:27 +02:00
bb83d20fe9
Merge branch 'development' into structure-improvements
2022-04-27 05:55:19 +02:00
dece12a1a6
remove unused CLI module inclusion
2022-04-26 12:19:13 -04:00
7a4097d52b
Marc code belongs to Marc subfolder
2022-04-24 19:03:22 +02:00
d41d03015a
better matching name
2022-04-24 17:38:59 +02:00
26ab0365be
only used by the grid solver
2022-04-24 17:30:37 +02:00
91b71fdff8
systematic naming scheme
2022-04-24 04:45:41 +02:00
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
0e65d44bdc
separating functionality
...
signal handling and CLI handling are not really related
2022-04-23 14:46:26 +02:00
690b2e9c21
tolerances were to strict for certain operations
2022-04-22 07:18:53 +02:00
745f5348cd
running new tests
2022-04-22 00:01:54 +02:00
df3f4d9480
testing forward/backward FFT
2022-04-20 07:02:59 +02:00
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
4a93dbec11
more descriptive variable names
2022-04-19 13:11:40 -04:00
b796ccb04a
DAMASK requires gfortran >= 9
2022-04-18 13:18:14 +02:00
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
954a336d92
Fortran side does not support tags (i.e. 'type hints')
2022-04-16 16:24:29 +02:00
3cc3229792
string new line which is added by libfyaml
2022-04-16 16:19:33 +02:00
f9c43e9db7
Merge remote-tracking branch 'origin/development' into consistent-damage-parameter-names
2022-04-15 10:32:36 +02:00
dbf5ee84cb
better readable
2022-04-14 21:21:32 +02:00
b56176d670
all YAML related initialization is constant (linear in number of points)
2022-04-14 16:17:17 +02:00
3309360e4b
avoit out of bounds access
2022-04-14 07:20:16 +02:00
563d566a3f
made two loops faster
...
the most annoying one is still slow.
2022-04-14 06:39:19 +02:00
ca0df3389a
avoid long pointer transversal
2022-04-14 00:06:54 +02:00
00671f943b
easier to understand
2022-04-13 23:45:14 +02:00
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
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
0376de4a11
not needed
2022-04-04 08:17:06 +02:00
34cc66f1bf
use old interface for previous PETSc versions
2022-04-04 08:14:48 +02:00
8d44c55141
support for PETSc 3.17.0
...
DCHKERRQ has been replaced by PetscCall
2022-04-03 17:56:17 +02:00
fb633798af
following paper
2022-04-01 19:47:40 +02:00
945b10e3e6
avoid segmentation fault (null is returned if not scalar)
2022-03-20 00:00:52 +01:00
8f9ba9d6e4
test with initial conditions in grid file
2022-03-10 18:51:27 +01:00
e8383cec69
Merge remote-tracking branch 'origin/development' into initial-temp
2022-03-10 08:52:05 +01:00
790ca57ea0
specify initial temperature per point
2022-03-09 21:29:40 +01:00
da5ba82299
initial condition can be specified per point/cell
2022-03-09 20:40:03 +01:00
c2453c56f1
Merge remote-tracking branch 'origin/development' into polishing
2022-03-09 15:22:22 +01:00
73f01c07d0
clarified colormap default; accept string as colormap name
2022-03-08 09:31:08 -05:00
b86292d19c
Merge branch 'state-type-cleanup' into polishing
2022-03-06 09:31:25 +01:00
612f739794
homogenization state is not integrated
2022-03-06 08:33:36 +01:00
d8de8f8b39
initial conditions are of type real
2022-03-05 22:13:37 +01:00
f7b18981c9
shorter names (w/o loss of clarity)
2022-03-04 20:17:08 +01:00
802957f61e
Merge remote-tracking branch 'origin/development' into separate-vtk
2022-03-01 22:52:36 +01:00
954b720992
Merge remote-tracking branch 'origin/development' into polishing
2022-03-01 21:41:27 +01:00
0604d94e31
also store stdout
2022-02-28 19:02:46 +01:00
2cf904fe49
output to logfile helfulf for debug, especially with MPI
2022-02-28 18:54:46 +01:00
ad8758b340
better don't have unlimited time for planning as default
2022-02-28 16:15:07 +01:00
7ee440c1b1
separating functionality for more flexibility
2022-02-28 01:35:39 +01:00
efa30d1f3a
functions don't need acces to variables of function
...
better keep them out
2022-02-27 17:27:47 +01:00
1cae6c4533
keep functionality separated
2022-02-27 17:02:13 +01:00
c8e70ada62
extend to multiple homogenization scheme
2022-02-27 16:58:40 +01:00
53fe11484d
not used
2022-02-27 15:50:55 +01:00
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
3ee0434836
avoid nasty error in MPI parallel situations
2022-02-24 15:18:37 +01:00
28ffdb7c1c
simplified
2022-02-24 12:41:14 +01:00
2bdf0d11cb
check N_constituents only if active
2022-02-24 12:13:22 +01:00
8a84f6b07f
origin can be negative
2022-02-24 11:24:54 +01:00
cf3f869877
make clear that mechanical is always initialized
2022-02-23 06:19:16 +01:00
852959e1b8
call correct funtion
...
does nothing than reporting at the moment
2022-02-23 05:44:12 +01:00
339d081dd5
simplified logic to reflect what we are doing
2022-02-23 05:42:44 +01:00
94c6542122
more helpful error message
2022-02-23 05:33:30 +01:00
9ff31d4f2b
suggested changes from MR !530
2022-02-22 23:16:14 +01:00
176b7b200a
Merge remote-tracking branch 'origin/development' into thermal-partioning
2022-02-22 23:08:19 +01:00
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
e26e8c715f
pass data to homogenization and phase level at the same time
2022-02-21 22:40:41 +01:00
f6bcabd328
Update crystal structure name
2022-02-21 09:00:00 +00:00
2f08624c18
Use centrally defined room temperature
2022-02-19 21:42:38 +01:00
dce8f9e635
enable output of temperature per phase
2022-02-19 18:56:41 +01:00
968e55b0bc
output homogogenized F and P
...
was disabled for historic reasons only
2022-02-19 15:35:38 +01:00
b44a862a8a
data structures to output mechanical results (homogenization)
2022-02-19 14:19:11 +01:00
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
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
cfe01b83f8
avoid deadlock for MPI runs
2022-02-17 21:37:37 +00:00
41389963a7
Merge branch 'python-polishing' into 'development'
...
python polishing
See merge request damask/DAMASK!528
2022-02-17 20:23:54 +00:00
eca57d3b5f
Merge remote-tracking branch 'origin/development' into dislotwin-fix-TWIP-TRIP
2022-02-17 08:17:39 +01:00
89a914bbe7
correct reporting of units
2022-02-17 07:13:39 +01:00
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
b0bbb1c286
Merge branch 'spectral-polish' into 'development'
...
Spectral polish
See merge request damask/DAMASK!524
2022-02-15 12:32:09 +00:00
c66e2336c2
some versions of ifort have problems with 'do concurrent'
2022-02-14 15:08:35 +01:00
ebcf0fa625
Merge remote-tracking branch 'origin/development' into homogenization-respect-fraction
2022-02-14 09:19:49 +01:00
466682e978
missing rename grid -> cells
2022-02-14 08:32:48 +01:00
61e11a0529
use openMP for operations in Fourier space
2022-02-14 08:30:24 +01:00
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
0008ad1bf8
easier to understand
2022-02-14 05:57:48 +01:00
ac4beea14b
use precalculated dyad
2022-02-14 05:47:50 +01:00
99c2f58553
ensure that data is read
2022-02-12 22:38:58 +01:00
9d1cc93a81
no need to store dotstate
2022-02-11 14:23:41 +01:00
b43695067d
Merge remote-tracking branch 'origin/development' into nonlocal-standard-access
2022-02-11 12:53:58 +01:00
7c18f3f276
simplified
2022-02-11 12:26:50 +01:00
90dabadf08
Merge remote-tracking branch 'origin/development' into dislotwin-fix-TWIP-TRIP
2022-02-11 06:05:09 +01:00
2110690ae4
Merge remote-tracking branch 'origin/development' into no-global-dot-state
2022-02-09 22:53:04 +01:00
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
bd657e6c62
fixed style and corrected copy and paste errors
2022-02-09 12:29:55 +01:00
28eda64893
bugfix: change of behavior
...
fraction needed for calculation of homogenized response
2022-02-08 00:24:06 +01:00
345659b0e8
update sta file after each inc
2022-02-07 15:09:26 +01:00
739a4b7a26
need to store fraction for proper homogenization
2022-02-07 14:25:03 +01:00
e3a9adc722
not used
2022-02-07 07:20:15 +01:00
2a59251b1d
deprecated reporting
...
crystallite does not exist anymore, information was discretization
related
2022-02-06 22:23:21 +01:00
a37438ca29
helpful information about the parallel environment
2022-02-06 22:07:13 +01:00
0cf0112029
simplified
2022-02-06 15:59:46 +01:00
9386ba5ef5
allocate not needed
2022-02-06 12:59:41 +01:00
59fdd9b586
in agreement with paper
...
this is the sytem-wise formulation of D. Steinmetz' model
2022-02-06 10:07:15 +01:00
20b2079135
need to read V_mol, default of 1.0 gives strange results
2022-02-06 08:10:35 +01:00
519ca6f990
ifort does not allow rename of already imported symbols
2022-02-05 20:00:55 +01:00
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
12e7922faf
use modern Fortran interface
...
not possible for HDF5...
2022-02-05 18:37:38 +01:00
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
5f0a630fa6
remove deprecated phaseAt/phaseMemberAt
2022-02-05 08:24:07 +01:00
6d78400f87
the concept of IP/element_ID should not be used at the DAMASK core
2022-02-05 07:29:00 +01:00
3c148b5b0e
bugfix: openMP variable was not protected
2022-02-04 18:55:59 +01:00
3990536f1c
consistent order of arguments
2022-02-04 17:42:05 +01:00
afed13e2ca
ip/el not of interest
2022-02-04 13:23:37 +01:00
8aed927989
avoid use of co/ip/el at the phase level
2022-02-04 11:28:54 +01:00
3a0596a274
use en/ph access
2022-02-04 09:43:27 +01:00
2bd10a1261
avoid use of IP/el
2022-02-04 08:40:15 +01:00
900ef0a2c9
store IP neighborhood for ph/en access
2022-02-04 08:03:16 +01:00
8b12814eec
common variable names
2022-02-04 06:42:14 +01:00
c70e535da8
avoid access by el/ip
2022-02-04 00:32:13 +01:00
ce1eb4f59e
no need to store dot state
...
saves memory and flow is easier to understand
2022-02-03 23:40:25 +01:00
a9a5c8fb73
simplify acces with pointer
...
naming will be adjusted once global deltaState is removed
2022-02-03 23:08:29 +01:00
85ca3a3f24
simplified/standardized
2022-02-03 22:57:32 +01:00
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
a243e10641
Merge remote-tracking branch 'origin/development' into Fortran-polishing
2022-02-03 09:01:33 +01:00
2cb3b2cc45
not needed
2022-02-03 07:58:51 +01:00
038cdad85e
new naming
2022-02-02 23:58:21 +01:00
d72347fe25
Merge remote-tracking branch 'origin/development' into thermal-restart
2022-02-02 23:07:32 +01:00
97f849c098
Merge remote-tracking branch 'origin/typehints_rngseed' into development
2022-02-02 22:45:52 +01:00
d868a240b2
bugix: change of behavior
2022-02-02 16:45:13 +00:00
8fead8e306
relaxed tolerances
...
for optimized code, the last digit might differ
2022-02-02 13:48:04 +01:00
3e73d28631
Merge remote-tracking branch 'origin/development' into thermal-restart
2022-02-01 23:07:55 +01:00
a14735f3db
first step towards removal of global dot state
...
less state => better code
2022-02-01 13:40:09 +01:00
4eb9c3dea7
correct name
2022-02-01 13:40:09 +01:00
49ca62f3af
only Chuck Norris can divide by zero
2022-02-01 11:22:27 +01:00
1871dcd75a
small polishing
2022-02-01 09:03:39 +01:00
08d3e22bcd
size is known
2022-02-01 08:35:00 +01:00
39aa243695
Polynomial Class
2022-01-31 14:05:15 +00:00
a673abb413
indicate that this mapping should be used only for C
2022-01-30 06:24:50 +01:00
f70df11b67
consistent reporting
2022-01-29 15:59:22 +01:00
762f93d724
following naming convention
2022-01-29 15:30:59 +01:00
487912cfb0
following Python notation
2022-01-29 15:14:40 +01:00
477f2d8167
capitalize constants
2022-01-29 14:49:45 +01:00
774ec4e8c4
not used
2022-01-29 14:47:14 +01:00
dd0f2cfa3c
tau is often easier to use than pi
...
https://tauday.com/tau-manifesto
2022-01-29 14:46:09 +01:00
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
Sharan Roongta