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Release 1.4#385

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davidbowler merged 301 commits intomasterfrom
release-1.4
Dec 18, 2024
Merged

Release 1.4#385
davidbowler merged 301 commits intomasterfrom
release-1.4

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@davidbowler
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@davidbowler davidbowler commented Dec 13, 2024

This will be the formal release of version 1.4

tkoskela and others added 30 commits January 31, 2024 15:56
@tkoskela
Ignore more files in tests and benchmarks
b07653d
@tkoskela
Move index precomputation out of parallel loop
453ae68
@connoraird
combine three nsf# loops into one and reduce required allocatable mem…
6774d1f 
…eory
@connoraird
Initial attempt to thread nsf loop
e142c54
@connoraird
make exx_v_on_grid thread safe
8d859ea
@tkoskela
Add syste.make file for myriad
d0f0db7
@tkoskela
Merge branch 'tk-add-system.make.myriad' into tk-optimize-multiply-ke…
ef65a38 
…rnel
@tkoskela
Add XC_COMPFLAGS to compiler with libxc v4
411bdbf
@connoraird
Thread exx_phi_on_grid xyz loops
8ba4ef9
@connoraird
Revert "Thread exx_phi_on_grid xyz loops"
8fa4bad 
This reverts commit 8ba4ef9.
@connoraird
Thread rst loop
f046aa2
@connoraird
Timing threaded kernel
47764e7
@connoraird
reseting to nsf loop with collapse
27b48fb
@tkoskela
Fix copy c loop. Add comments
1a94b96
@tkoskela
Use right multiply kernel on myriad
80c6b53
@connoraird
Removing unused allocatables and excess timers
6cfcb4f
@lionelalexandre
tiny modifications of EXX printing state
e5a8d5b
@tkoskela
WIP: refactor m_kern_min
2da61e5
@lionelalexandre
add more EXX tests to benchmark
c40a8cc
@lionelalexandre
add another EXX test with SZP for benzene
b03f4d9
@connoraird
abort on errors and stick to minimum line lengths
37b6792
@connoraird
First attempt
444a377
@connoraird
Fixing references to phi_i and Ome_kj
a324ddf
@connoraird
Redefine phi_i and Ome_kj
74df999
@connoraird
Fixing array declarations
69e3efd
@connoraird
Cleaning up code
ece73a0
@connoraird
allocate 1d buffers
1f80cfd
@connoraird
calling correct deallocate and adding print statements
90d0f79
@connoraird
Remving typo
a4e986c
@connoraird
Make Ome_kj_reduced firstprivate
9792a66
davidbowler and others added 7 commits December 5, 2024 14:48
@davidbowler
Initial atomic spin only set for spin polarised calculations
759baab 
The atomic spin was being read without testing for an overall
spin polarised calculation, leading to the initial atomic spin
flag being set and a crash.  Now fixed.
@lionelalexandre
recover develop verion of test_check_output.py and add EXX tests
88ed35e
@lionelalexandre
restore mem printing from memory_module
2be6761
@lionelalexandre
retore n1 = floor(r/del_x) in ol_ang_coeff_subs
f9d0064
@davidbowler
Merge pull request #384 from OrderN/bugfix-atom-spin-no-system-spin
20a199a 
Initial atomic spin only set for spin polarised calculations
@davidbowler
Merge pull request #383 from OrderN/f-warn-cellopt3
710f66e 
Warn user if optimising cell and ions with cell constraints
@lionelalexandre
Merge pull request #382 from OrderN/f-exx-opt
2f9e575 
Update EXX
@davidbowler davidbowler added area: main-source Relating to the src/ directory (main Conquest source code) improves: functionality Adding functionality to code priority: critical time: days type: release Relating to release of new version labels Dec 13, 2024
@davidbowler davidbowler self-assigned this Dec 13, 2024
@tsuyoshi38
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tsuyoshi38 commented Dec 16, 2024

Now, I have a problem of compiling manual (make html) related to sphinx on my mac.. (sonoma 14.6.1)
Sorry, I don't understand what is happening, but please let me know whether you have any problem in doing "make html".

(I am now upgrading anaconda, but it takes time. I will check it again tomorrow.)

@AugustinLu
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AugustinLu commented Dec 16, 2024 •
edited
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Now, I have a problem of compiling manual (make html) related to sphinx on my mac.. (sonoma 14.6.1) Sorry, I don't understand what is happening, but please let me know whether you have any problem in doing "make html".

(I am now upgrading anaconda, but it takes time. I will check it again tomorrow.)

If you are using the default (base) environment of conda, some required packages to compile the manual are missing.
I had to install these:

pip install sphinx_rtd_theme
pip install sphinxcontrib-bibtex

then make html worked without problem.

@tsuyoshi38
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tsuyoshi38 commented Dec 17, 2024

Now, I have a problem of compiling manual (make html) related to sphinx on my mac.. (sonoma 14.6.1) Sorry, I don't understand what is happening, but please let me know whether you have any problem in doing "make html".
(I am now upgrading anaconda, but it takes time. I will check it again tomorrow.)

If you are using the default (base) environment of conda, some required packages to compile the manual are missing. I had to install these:

pip install sphinx_rtd_theme
pip install sphinxcontrib-bibtex

then make html worked without problem.

Thank you very much for this comment. Now, I have succeeded to compile.

@tsuyoshi38
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tsuyoshi38 commented Dec 17, 2024 •
edited
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I have changed the default setting of Diag.BlockSizeR (and Diag.BlockSizeC) from this version.
Should I issue a pull request to this branch (release-1.4) or to the develop first ?
The changed part in 'input_tags.rst' is the following. (I tried to attach the file here, but I can't.)

--
Diag.BlockSizeR (integer)
Block size for rows (See next).
From v1.4, the default value is 30 when Diag.PaddingHmatrix is true.
It is recommended to check the efficiency (CPU time) on your platform by changing this value.
Usually 20-30 is appropriate.

*default*: 30 or Determined automatically (if Diag.PaddingHmatrix= true)

--

tsuyoshi38 and others added 4 commits December 17, 2024 18:29
@tsuyoshi38
changed the part "Diag.BlockSizeR" in manual
45beb52 
changed the part "Diag.BlockSizeR" in manual
@davidbowler
Merge pull request #386 from OrderN/add-release-1.4
473310d 
changed the part "Diag.BlockSizeR" in manual
@tsuyoshi38
changed the default value of BlockSizeR from 30 to 32
c27c068 
changed the default value of BlockSizeR from 30 to 32
@davidbowler
Merge pull request #387 from OrderN/add-release-1.4
7102b55 
changed the default value of BlockSizeR from 30 to 32
@davidbowler davidbowler merged commit 484ff6e into master Dec 18, 2024
@davidbowler davidbowler deleted the release-1.4 branch December 18, 2024 17:05
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@tsuyoshi38 tsuyoshi38 tsuyoshi38 approved these changes

@lionelalexandre lionelalexandre lionelalexandre approved these changes

@ayakon ayakon ayakon approved these changes

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area: main-source Relating to the src/ directory (main Conquest source code) improves: functionality Adding functionality to code priority: critical time: days type: release Relating to release of new version

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@davidbowler @tsuyoshi38 @AugustinLu @lionelalexandre @ayakon @tkoskela @connoraird