[](https://github.com/t-young31/opt-rs/actions/workflows/test.yml) [](https://codecov.io/gh/t-young31/mors)
**optrs** is a lightweight molecular mechanics optimisation code written in rust.
***
### Installation
Install the binary with
```bash
pip install optrs
```
or the [Python API](https://github.com/t-young31/opt-rs/tree/main/api).
***
### Usage
Optimise a molecule provided as a [.xyz](https://en.wikipedia.org/wiki/XYZ_file_format) file
```bash
optrs molecule.xyz
```
which will generate _opt.xyz_ in working directory.
[API examples](https://github.com/t-young31/opt-rs/tree/main/api/examples).
***
### Features
- [UFF](https://doi.org/10.1021/ja00051a040) forcefield
- [RB](https://doi.org/10.1002/anie.202011941) forcefield
- 3D structure generation
- Steepest decent optimisation
Raw data
{
"_id": null,
"home_page": "https://github.com/t-young31/opt-rs",
"name": "optrs",
"maintainer": null,
"docs_url": null,
"requires_python": "",
"maintainer_email": null,
"keywords": "optimization,chemistry",
"author": "Tom Young",
"author_email": null,
"download_url": "https://files.pythonhosted.org/packages/44/45/ecf42ced41df123cc7a87cefd8f97c1b6b8a9acafa49add90359ae05dba4/optrs-0.1.1.tar.gz",
"platform": null,
"description": "[](https://github.com/t-young31/opt-rs/actions/workflows/test.yml) [](https://codecov.io/gh/t-young31/mors)\n\n\n\n**optrs** is a lightweight molecular mechanics optimisation code written in rust.\n\n***\n### Installation\nInstall the binary with\n\n```bash\npip install optrs\n```\n\nor the [Python API](https://github.com/t-young31/opt-rs/tree/main/api).\n\n***\n### Usage\nOptimise a molecule provided as a [.xyz](https://en.wikipedia.org/wiki/XYZ_file_format) file\n\n```bash\noptrs molecule.xyz\n```\n\nwhich will generate _opt.xyz_ in working directory.\n[API examples](https://github.com/t-young31/opt-rs/tree/main/api/examples).\n\n***\n### Features\n- [UFF](https://doi.org/10.1021/ja00051a040) forcefield\n- [RB](https://doi.org/10.1002/anie.202011941) forcefield\n- 3D structure generation\n- Steepest decent optimisation\n\n",
"bugtrack_url": null,
"license": "MIT OR Apache-2.0",
"summary": "Molecular molecule optimization with forcefields",
"version": "0.1.1",
"project_urls": {
"Homepage": "https://github.com/t-young31/opt-rs"
},
"split_keywords": [
"optimization",
"chemistry"
],
"urls": [
{
"comment_text": null,
"digests": {
"blake2b_256": "1a4e253bb5384d5dadbabde2397de9ca1250638810d88e313d8fc4f8cae47812",
"md5": "ed31264d552f396b7287b2241d17d19f",
"sha256": "39e8647e3b3d235d05b9ca204cb1cb4e6e43ad56ede5dc4f139965b9aa3872a1"
},
"downloads": -1,
"filename": "optrs-0.1.1-cp310-cp310-macosx_10_7_x86_64.whl",
"has_sig": false,
"md5_digest": "ed31264d552f396b7287b2241d17d19f",
"packagetype": "bdist_wheel",
"python_version": "cp310",
"requires_python": null,
"size": 474639,
"upload_time": "2023-08-28T20:28:13",
"upload_time_iso_8601": "2023-08-28T20:28:13.979320Z",
"url": "https://files.pythonhosted.org/packages/1a/4e/253bb5384d5dadbabde2397de9ca1250638810d88e313d8fc4f8cae47812/optrs-0.1.1-cp310-cp310-macosx_10_7_x86_64.whl",
"yanked": false,
"yanked_reason": null
},
{
"comment_text": null,
"digests": {
"blake2b_256": "08d349a2362c8c5dd80d0fb7df62bd72c1c48bafd2890fb2c52c74846d5e53bf",
"md5": "20c7fd45bd17f046120656b9c6379c2c",
"sha256": "41aaeface2e08f65764dbfceaf354b4c902231a701bd58646a4e1e50096ec3bc"
},
"downloads": -1,
"filename": "optrs-0.1.1-cp310-cp310-macosx_11_0_arm64.whl",
"has_sig": false,
"md5_digest": "20c7fd45bd17f046120656b9c6379c2c",
"packagetype": "bdist_wheel",
"python_version": "cp310",
"requires_python": null,
"size": 434259,
"upload_time": "2023-08-28T20:23:17",
"upload_time_iso_8601": "2023-08-28T20:23:17.103036Z",
"url": "https://files.pythonhosted.org/packages/08/d3/49a2362c8c5dd80d0fb7df62bd72c1c48bafd2890fb2c52c74846d5e53bf/optrs-0.1.1-cp310-cp310-macosx_11_0_arm64.whl",
"yanked": false,
"yanked_reason": null
},
{
"comment_text": null,
"digests": {
"blake2b_256": "c3f1f759cc8008cdf6e38b06a21a4eaec09e334a3c9f2c3cb1aa4172044aa6ac",
"md5": "26af5b8817264fb7cfe50d9dd4d6d474",
"sha256": "78f860b2f825ff616735a532c1970fca3e6d066d2b6e56179e6e5edc348b3c79"
},
"downloads": -1,
"filename": "optrs-0.1.1-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl",
"has_sig": false,
"md5_digest": "26af5b8817264fb7cfe50d9dd4d6d474",
"packagetype": "bdist_wheel",
"python_version": "cp310",
"requires_python": null,
"size": 467465,
"upload_time": "2023-08-28T20:28:17",
"upload_time_iso_8601": "2023-08-28T20:28:17.724524Z",
"url": "https://files.pythonhosted.org/packages/c3/f1/f759cc8008cdf6e38b06a21a4eaec09e334a3c9f2c3cb1aa4172044aa6ac/optrs-0.1.1-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl",
"yanked": false,
"yanked_reason": null
},
{
"comment_text": null,
"digests": {
"blake2b_256": "f146f1a9d8fce5e6efaeef8e0fdabeb0224445b7ae53b28c895eb15934af037a",
"md5": "13e9803ab29a4f37ffd04190b274f1d9",
"sha256": "70ef06d8e61df5df35f86d83f28d68a94189e333b12a011a304b74ece5eb57ed"
},
"downloads": -1,
"filename": "optrs-0.1.1-cp311-cp311-macosx_10_7_x86_64.whl",
"has_sig": false,
"md5_digest": "13e9803ab29a4f37ffd04190b274f1d9",
"packagetype": "bdist_wheel",
"python_version": "cp311",
"requires_python": null,
"size": 474638,
"upload_time": "2023-08-28T20:28:29",
"upload_time_iso_8601": "2023-08-28T20:28:29.386185Z",
"url": "https://files.pythonhosted.org/packages/f1/46/f1a9d8fce5e6efaeef8e0fdabeb0224445b7ae53b28c895eb15934af037a/optrs-0.1.1-cp311-cp311-macosx_10_7_x86_64.whl",
"yanked": false,
"yanked_reason": null
},
{
"comment_text": null,
"digests": {
"blake2b_256": "fb295d44e3506078d9152388aa378d85081436dc869771106f586c0d78eb4e4b",
"md5": "74decd8dcf30df5532e6f8c17f242db6",
"sha256": "4090413fc9765c2a59790b1342f09b862e023f66c5458afedf4792a751aacee3"
},
"downloads": -1,
"filename": "optrs-0.1.1-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl",
"has_sig": false,
"md5_digest": "74decd8dcf30df5532e6f8c17f242db6",
"packagetype": "bdist_wheel",
"python_version": "cp311",
"requires_python": null,
"size": 467466,
"upload_time": "2023-08-28T20:28:19",
"upload_time_iso_8601": "2023-08-28T20:28:19.042623Z",
"url": "https://files.pythonhosted.org/packages/fb/29/5d44e3506078d9152388aa378d85081436dc869771106f586c0d78eb4e4b/optrs-0.1.1-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl",
"yanked": false,
"yanked_reason": null
},
{
"comment_text": null,
"digests": {
"blake2b_256": "c4777c48f3efa43ba308d4ed86cc2027a78f0ec657a9d29f4b41a6fb0dac0ce5",
"md5": "6b6f8273595c370c5be8bb37c3106996",
"sha256": "e5210a2fe8ce19fd021ada4c7af7ef62a760dde56399051449fc90407c095f8f"
},
"downloads": -1,
"filename": "optrs-0.1.1-cp37-cp37m-manylinux_2_17_x86_64.manylinux2014_x86_64.whl",
"has_sig": false,
"md5_digest": "6b6f8273595c370c5be8bb37c3106996",
"packagetype": "bdist_wheel",
"python_version": "cp37",
"requires_python": null,
"size": 467457,
"upload_time": "2023-08-28T20:37:48",
"upload_time_iso_8601": "2023-08-28T20:37:48.614016Z",
"url": "https://files.pythonhosted.org/packages/c4/77/7c48f3efa43ba308d4ed86cc2027a78f0ec657a9d29f4b41a6fb0dac0ce5/optrs-0.1.1-cp37-cp37m-manylinux_2_17_x86_64.manylinux2014_x86_64.whl",
"yanked": false,
"yanked_reason": null
},
{
"comment_text": null,
"digests": {
"blake2b_256": "b4cfe334d493cbd21e77e75941ddcf6642f488485f302b39316f1e071c73b111",
"md5": "64f6065e56aaed54912e728cfd4a5159",
"sha256": "5d242c298053b514e81ceddd245b85185fac1696499ba582f28e9bb65329f8ad"
},
"downloads": -1,
"filename": "optrs-0.1.1-cp39-cp39-macosx_10_7_x86_64.whl",
"has_sig": false,
"md5_digest": "64f6065e56aaed54912e728cfd4a5159",
"packagetype": "bdist_wheel",
"python_version": "cp39",
"requires_python": null,
"size": 474642,
"upload_time": "2023-08-28T20:28:06",
"upload_time_iso_8601": "2023-08-28T20:28:06.719184Z",
"url": "https://files.pythonhosted.org/packages/b4/cf/e334d493cbd21e77e75941ddcf6642f488485f302b39316f1e071c73b111/optrs-0.1.1-cp39-cp39-macosx_10_7_x86_64.whl",
"yanked": false,
"yanked_reason": null
},
{
"comment_text": null,
"digests": {
"blake2b_256": "165c017433a715c618a12910dcc779ce0e1440d71827db78698cd605fef00e84",
"md5": "e0dfee14d27f5bac159c45784d2825fb",
"sha256": "b763b124b8c90ad145e6562103b9438a7d930ec35fdc803f7ca19092399b0cc4"
},
"downloads": -1,
"filename": "optrs-0.1.1-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl",
"has_sig": false,
"md5_digest": "e0dfee14d27f5bac159c45784d2825fb",
"packagetype": "bdist_wheel",
"python_version": "cp39",
"requires_python": null,
"size": 467467,
"upload_time": "2023-08-28T20:28:28",
"upload_time_iso_8601": "2023-08-28T20:28:28.408880Z",
"url": "https://files.pythonhosted.org/packages/16/5c/017433a715c618a12910dcc779ce0e1440d71827db78698cd605fef00e84/optrs-0.1.1-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl",
"yanked": false,
"yanked_reason": null
},
{
"comment_text": null,
"digests": {
"blake2b_256": "4445ecf42ced41df123cc7a87cefd8f97c1b6b8a9acafa49add90359ae05dba4",
"md5": "ac240dad0dba79916316de5b0df137b4",
"sha256": "2e9b4d7ae4ab4925256fb601869f0a8fe0864e75b5b80d6a66e90b54fd2484db"
},
"downloads": -1,
"filename": "optrs-0.1.1.tar.gz",
"has_sig": false,
"md5_digest": "ac240dad0dba79916316de5b0df137b4",
"packagetype": "sdist",
"python_version": "source",
"requires_python": null,
"size": 674429,
"upload_time": "2023-08-28T20:28:08",
"upload_time_iso_8601": "2023-08-28T20:28:08.842908Z",
"url": "https://files.pythonhosted.org/packages/44/45/ecf42ced41df123cc7a87cefd8f97c1b6b8a9acafa49add90359ae05dba4/optrs-0.1.1.tar.gz",
"yanked": false,
"yanked_reason": null
}
],
"upload_time": "2023-08-28 20:28:08",
"github": true,
"gitlab": false,
"bitbucket": false,
"codeberg": false,
"github_user": "t-young31",
"github_project": "opt-rs",
"travis_ci": false,
"coveralls": false,
"github_actions": true,
"lcname": "optrs"
}
JSON
