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Add xtb rex module support #49

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1 change: 1 addition & 0 deletions docs/modules.rst
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Original file line number Diff line number Diff line change
Expand Up @@ -4,6 +4,7 @@ Rush Modules
:maxdepth: 1

rush.exess
rush.xtb
rush.nnxtb
rush.prepare_protein
rush.prepare_complex
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7 changes: 7 additions & 0 deletions docs/rush.xtb.rst
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@@ -0,0 +1,7 @@
Grimme Lab xTB
==============

.. automodule:: rush.xtb
:members:
:show-inheritance:
:undoc-members:
24 changes: 24 additions & 0 deletions src/rush/client.py
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Expand Up @@ -97,6 +97,30 @@ def _get_project_id() -> str:
"nnxtb_rex": "github:talo/tengu-nnxtb/4e733660264d38faab5d23eadc41ca86fd6ff97a#nnxtb_rex",
"pbsa_rex": "github:talo/pbsa-cuda/f8b1c357fddfebf7e0c51a84f8d4e70958440c00#pbsa_rex",
"prepare_protein_rex": "github:talo/tengu-prepare-protein/911d9fb69c269f8783b7cce2de3e87ee9333fb08#prepare_protein_rex",
"grimme_lab_xtb_single_point_rex": "github:talo/xtb_rex/50ce82ade05cd50def1bc8373e9f9fdace570eaf#grimme_lab_xtb_single_point_rex",
"grimme_lab_xtb_gradient_rex": "github:talo/xtb_rex/50ce82ade05cd50def1bc8373e9f9fdace570eaf#grimme_lab_xtb_gradient_rex",
"grimme_lab_xtb_optimize_rex": "github:talo/xtb_rex/50ce82ade05cd50def1bc8373e9f9fdace570eaf#grimme_lab_xtb_optimize_rex",
"grimme_lab_xtb_hessian_rex": "github:talo/xtb_rex/50ce82ade05cd50def1bc8373e9f9fdace570eaf#grimme_lab_xtb_hessian_rex",
"grimme_lab_xtb_optimized_hessian_rex": "github:talo/xtb_rex/50ce82ade05cd50def1bc8373e9f9fdace570eaf#grimme_lab_xtb_optimized_hessian_rex",
"grimme_lab_xtb_biased_hessian_rex": "github:talo/xtb_rex/50ce82ade05cd50def1bc8373e9f9fdace570eaf#grimme_lab_xtb_biased_hessian_rex",
"grimme_lab_xtb_md_rex": "github:talo/xtb_rex/50ce82ade05cd50def1bc8373e9f9fdace570eaf#grimme_lab_xtb_md_rex",
"grimme_lab_xtb_metadyn_rex": "github:talo/xtb_rex/50ce82ade05cd50def1bc8373e9f9fdace570eaf#grimme_lab_xtb_metadyn_rex",
"grimme_lab_xtb_optimized_md_rex": "github:talo/xtb_rex/50ce82ade05cd50def1bc8373e9f9fdace570eaf#grimme_lab_xtb_optimized_md_rex",
"grimme_lab_xtb_metaopt_rex": "github:talo/xtb_rex/50ce82ade05cd50def1bc8373e9f9fdace570eaf#grimme_lab_xtb_metaopt_rex",
"grimme_lab_xtb_path_rex": "github:talo/xtb_rex/50ce82ade05cd50def1bc8373e9f9fdace570eaf#grimme_lab_xtb_path_rex",
"grimme_lab_xtb_mode_following_rex": "github:talo/xtb_rex/50ce82ade05cd50def1bc8373e9f9fdace570eaf#grimme_lab_xtb_mode_following_rex",
"grimme_lab_xtb_reactor_rex": "github:talo/xtb_rex/50ce82ade05cd50def1bc8373e9f9fdace570eaf#grimme_lab_xtb_reactor_rex",
"grimme_lab_xtb_dipro_rex": "github:talo/xtb_rex/50ce82ade05cd50def1bc8373e9f9fdace570eaf#grimme_lab_xtb_dipro_rex",
"grimme_lab_xtb_vip_rex": "github:talo/xtb_rex/50ce82ade05cd50def1bc8373e9f9fdace570eaf#grimme_lab_xtb_vip_rex",
"grimme_lab_xtb_vea_rex": "github:talo/xtb_rex/50ce82ade05cd50def1bc8373e9f9fdace570eaf#grimme_lab_xtb_vea_rex",
"grimme_lab_xtb_vipea_rex": "github:talo/xtb_rex/50ce82ade05cd50def1bc8373e9f9fdace570eaf#grimme_lab_xtb_vipea_rex",
"grimme_lab_xtb_vfukui_rex": "github:talo/xtb_rex/50ce82ade05cd50def1bc8373e9f9fdace570eaf#grimme_lab_xtb_vfukui_rex",
"grimme_lab_xtb_vomega_rex": "github:talo/xtb_rex/50ce82ade05cd50def1bc8373e9f9fdace570eaf#grimme_lab_xtb_vomega_rex",
"grimme_lab_xtb_ceh_rex": "github:talo/xtb_rex/50ce82ade05cd50def1bc8373e9f9fdace570eaf#grimme_lab_xtb_ceh_rex",
"grimme_lab_xtb_esp_rex": "github:talo/xtb_rex/50ce82ade05cd50def1bc8373e9f9fdace570eaf#grimme_lab_xtb_esp_rex",
"grimme_lab_xtb_stm_rex": "github:talo/xtb_rex/50ce82ade05cd50def1bc8373e9f9fdace570eaf#grimme_lab_xtb_stm_rex",
"grimme_lab_xtb_raman_rex": "github:talo/xtb_rex/50ce82ade05cd50def1bc8373e9f9fdace570eaf#grimme_lab_xtb_raman_rex",
"grimme_lab_xtb_oniom_rex": "github:talo/xtb_rex/50ce82ade05cd50def1bc8373e9f9fdace570eaf#grimme_lab_xtb_oniom_rex",
}
if "staging" in GRAPHQL_ENDPOINT
else {
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