- 24 May, 2021 1 commit
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- 22 May, 2021 2 commits
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Marco Govoni authored
Update Json-Fortran to 8.2.1 See merge request west-devel/West!37
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Victor Yu authored
Now it compiles with PGI 19.10. Two API changes to the previous version are relevant to West: * load_file --> load * print_file --> print
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- 21 May, 2021 4 commits
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Victor Yu authored
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Victor Yu authored
This feature helps to reduce memory per image. Can be enabled by specifying `-nb xxx` at the command line (see QE manual).
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Marco Govoni authored
Add a script to compute module dependencies See merge request west-devel/West!36
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Victor Yu authored
* Update all make.depend files * Support `make -j` * Todo: clean up unused module imports
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- 20 May, 2021 6 commits
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Marco Govoni authored
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Marco Govoni authored
Ci update See merge request west-devel/West!31
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Marco Govoni authored
Allow user to specify how often wstat writes its restart info See merge request west-devel/West!32
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Victor Yu authored
Restart info was written out in every Davidson iteration. Now this can be changed by setting the `n_steps_write_restart` keyword. Default is 1, i.e. same behavior as before.
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Victor Yu authored
* Images * OpenMP threads
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Victor Yu authored
* Use updated Docker images. * Check numerical results and fail the CI if results don't match. * For now pw.x is always run with 2 MPI processes. Using more processes leads to relatively small noises in the wavefunctions, which make a noticeable difference in Wstat, and even a larger difference in Wfreq. Why this is happening needs further investigation. * Fix doc build with sphinx 3.5.0+. (See https://github.com/sphinx-doc/sphinx/issues/8885)
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- 19 May, 2021 12 commits
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Marco Govoni authored
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Marco Govoni authored
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Marco Govoni authored
Misc fixes See merge request west-devel/West!30
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Marco Govoni authored
Build instructions See merge request west-devel/West!29
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Marco Govoni authored
Forpy fixes See merge request west-devel/West!28
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Victor Yu authored
* Optional arguments in apply_operator were made non-optional, as optional arguments without explicit interface are disallowed. Those optional arguments were almost always supplied anyway when calling apply_operator. Without this fix, code could not work properly with pgfortran and nvfortran. * Argument list was incorrect when calling get_brak_hyper_parallel. Again, this works with some compilers because of the memory layout but it doesn't work with pgfortran.
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Victor Yu authored
Memory was computed as `dim1 * dim2 * ... / MB`. In a large calculation `dim1 * dim2 * ...` can easily overflow. To avoid overflow, now we do `1.0 / MB * dim1 * dim2 * ...`.
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Victor Yu authored
`IMPLICIT NONE` was added to all program units to catch such errors at compile time.
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Victor Yu authored
All files were executable.
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Victor Yu authored
This should be reverted when a new version of the nvfortran compiler is verified to work properly.
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Victor Yu authored
* By default Forpy is no longer initialized with Numpy support, as the Numpy features are currently not used. * Right after initialization, test whether import module works. If not, print an error message and stop. Before this commit, the code may segfaults without giving any error message.
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Victor Yu authored
* Theta * Cori * Midway3 * macOS 11
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- 19 Oct, 2020 6 commits
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Marco Govoni authored
Bugfix See merge request west-devel/West!27
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Marco Govoni authored
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Marco Govoni authored
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Marco Govoni authored
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Marco Govoni authored
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Marco Govoni authored
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- 03 Jul, 2020 2 commits
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Marco Govoni authored
Makefile improv See merge request west-devel/West!25
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Marco Govoni authored
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- 06 Feb, 2020 3 commits
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Marco Govoni authored
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Marco Govoni authored
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Marco Govoni authored
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- 05 Feb, 2020 3 commits
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Marco Govoni authored
Pysetup See merge request west-devel/West!24
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Marco Govoni authored
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Marco Govoni authored
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- 04 Feb, 2020 1 commit
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Marco Govoni authored
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