Add development features to main branch and increment version number #237

drobnyjt · 2024-02-13T17:02:42Z

This PR will include the following features and fixes:

Major features:

new coordinate rotation functions for the C and Fortran bindings
track and output displacements using the displacement energy, Ed
pure rust rcpr for better portability of attractive-repulsive potentials (no dependencies external to cargo)
fast, homogeneous, 2D mesh
added single ion reflection function to ergonomic Python bindings
added compound reflection coefficient to ergonomic Python bindings

Major fixes:

added deallocation functions for rust objects passed to C/C++ (not necessary in Fortran)

Minor features:

added 4-8 interaction potential

Minor fixes:

various fixes involving improved performance and tests of polynomial rootfinder
fixes to the Python ergonomic bindings to prevent issues caused by bad input incident angles
updates to README

This should increment the version number from 2.1.0 to 2.8.4.

…icient and sputering_yield functions. Additionally, nudge 90-degree inputs so that they don't run forever.

…up rotate_back_py by calling the C-function.

Add parry3d to featurelist for testing C and Fortran functions.

…nctionality and tracking and output filtering by T > Ed.

…tries.

Fixed typo.

Add print output of BN wire sims.

Fix typo in output file name for BN examples.

…/rustbca into add_homogeneous_2d_mesh

Added homogeneous 2D mesh; added tests of 1D and homogeneous 2D geo.

…sition metals.

Memory management

…opped.

…bles in example source file.

…ngs.

4 8 potential

Minor fixes to the readme.

drobnyjt · 2024-02-13T17:34:09Z

Verified that all examples are producing results consistent with previous version.

Jon Drobny and others added 30 commits May 19, 2023 12:51

Add assertions to prevent angles of incidence >90 in reflection_coeff…

5a4f6bb

…icient and sputering_yield functions. Additionally, nudge 90-degree inputs so that they don't run forever.

Updated RustBCA.h and RustBCA.c with new rotation functions. Cleaned …

752690a

…up rotate_back_py by calling the C-function.

Add rotate functions to Fortran wrapper.

0b38174

Add tests of python rotation functions to test_rustbca.py

4540407

Add assertions to rotate function.

2f40d26

Fix assertions.

e2578cb

Update rustbca_compile_check.yml

1fa053c

Add parry3d to featurelist for testing C and Fortran functions.

First draft of displacement damage; for now, it just adds Ed input fu…

9c6a2b4

…nctionality and tracking and output filtering by T > Ed.

Add example using displacement damage.

2834366

Fixes to python interface involving Ed.

d154c3a

Fixes to python interface involving Ed.

a374f48

Added homogeneous 2D mesh; added tests of 1D and homogeneous 2D geome…

96724f5

…tries.

Added example and tests of homogeneous 2D mesh to workflow

81556e6

Update rustbca_compile_check.yml

dfe7096

Fixed typo.

Update rustbca_compile_check.yml

02321e1

Add print output of BN wire sims.

Update rustbca_compile_check.yml

35e8b7f

Fix typo in output file name for BN examples.

Update rustbca_compile_check.yml

b5739c5

Add intersection check.

50015f2

Merge branch 'add_homogeneous_2d_mesh' of https://github.com/lcpp-org…

42f2651

…/rustbca into add_homogeneous_2d_mesh

Forgot to add updated 5 keV version of BN wire example.

b3efe98

Merge pull request #211 from lcpp-org/add_homogeneous_2d_mesh

4d26e3d

Added homogeneous 2D mesh; added tests of 1D and homogeneous 2D geo.

Pure rust version of rcpr.

8ead6c2

Fix to tests and use statements.

655b61f

Updates for pure rust rcpr.

33d8f03

Fix to typo in tests.

de96d61

Fix to tests.

e428bbe

Working version with Morse potential.

f3421d1

Fixes to workflow.

32c4cf1

Updates to Cargo.toml

432a5f8

Updates to Cargo.toml

e693d2b

Jon Drobny and others added 27 commits July 3, 2023 16:14

Fix version numbers after main merge into dev.

b6821a9

In progress work on 4-8 potential for hydrogen interactions with tran…

46ec785

…sition metals.

Initial version including 4-8 potential.

7741b8d

Added chromium.

f94681a

Working 4-8 potential version.

a0e49dd

Added carbon to materials.py.

54acecd

Update README.md

9c2a3b0

Test memory management - leak introduced by RustBCA.

db84526

Memory leak fixed.

8cbb9b5

Removed erroneous declaration in RustBCA.c

d768581

Merge pull request #227 from lcpp-org/memory_management

0b5ff72

Memory management

Added check to make sure length of output structs is not zero when dr…

7267384

…opped.

Fixed memory leak in Fortran coupling by correctly deallocating varia…

faa0343

…bles in example source file.

Fixed memory leak in Fortran coupling by correctly deallocating varia…

901d687

…bles in example source file.

Fixed memory leak in Fortran coupling by correctly deallocating varia…

48d4c45

…bles in example source file.

Added single ion reflection function to Python bindings.

5880420

Add compound_reflection_coefficient to Python bindings.

e96a09d

Update example to use compound reflection coefficient in Python bindi…

7574e03

…ngs.

Added single ion reflection function to test_rustbca.py.

7efecb5

Fixes #228.

4422ceb

Change test to use secant rootfinder.

2361e97

Merge pull request #233 from lcpp-org/4_8_potential

06aa267

4 8 potential

Fixes to polynomial coefficients in LJ rootfinders.

2c21fd5

Fix polynomial rootfinder test.

87179f7

Update README.md

d4393f8

Minor fixes to the readme.

Increment version number in Cargo.toml

16f95dd

Increment version number in setup.py

98c657a

drobnyjt merged commit 1a9732d into main Feb 13, 2024

drobnyjt deleted the dev branch February 13, 2024 17:48

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Add development features to main branch and increment version number #237

Add development features to main branch and increment version number #237

drobnyjt commented Feb 13, 2024 •

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drobnyjt commented Feb 13, 2024

Add development features to main branch and increment version number #237

Add development features to main branch and increment version number #237

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drobnyjt commented Feb 13, 2024 •

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