mandacaru 26.9.29__tar.gz

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  1. mandacaru-26.9.29/.gitignore +199 -0
  2. mandacaru-26.9.29/.readthedocs.yaml +16 -0
  3. mandacaru-26.9.29/CLAUDE.md +315 -0
  4. mandacaru-26.9.29/LICENSE +21 -0
  5. mandacaru-26.9.29/PKG-INFO +176 -0
  6. mandacaru-26.9.29/README.md +110 -0
  7. mandacaru-26.9.29/docs/Makefile +20 -0
  8. mandacaru-26.9.29/docs/experimental/README.md +18 -0
  9. mandacaru-26.9.29/docs/experimental/vasqe.md +155 -0
  10. mandacaru-26.9.29/docs/index.html +1 -0
  11. mandacaru-26.9.29/docs/make.bat +35 -0
  12. mandacaru-26.9.29/docs/requirements.txt +3 -0
  13. mandacaru-26.9.29/docs/source/_ext/british_english.py +70 -0
  14. mandacaru-26.9.29/docs/source/_static/custom.css +65 -0
  15. mandacaru-26.9.29/docs/source/_static/favicon.png +0 -0
  16. mandacaru-26.9.29/docs/source/_static/icon.png +0 -0
  17. mandacaru-26.9.29/docs/source/_static/lih/basis_pool_scan.png +0 -0
  18. mandacaru-26.9.29/docs/source/_static/lih/energies.csv +65 -0
  19. mandacaru-26.9.29/docs/source/_static/lih/metadata.json +49 -0
  20. mandacaru-26.9.29/docs/source/_static/logo_dark.png +0 -0
  21. mandacaru-26.9.29/docs/source/_static/logo_light.png +0 -0
  22. mandacaru-26.9.29/docs/source/_templates/footer.html +5 -0
  23. mandacaru-26.9.29/docs/source/api.rst +268 -0
  24. mandacaru-26.9.29/docs/source/conf.py +44 -0
  25. mandacaru-26.9.29/docs/source/contributing_docs.md +76 -0
  26. mandacaru-26.9.29/docs/source/guide/aws_braket.md +264 -0
  27. mandacaru-26.9.29/docs/source/guide/backends.md +163 -0
  28. mandacaru-26.9.29/docs/source/guide/basis_sets.md +282 -0
  29. mandacaru-26.9.29/docs/source/guide/checkpoints_qpe.md +147 -0
  30. mandacaru-26.9.29/docs/source/guide/dry_run.md +95 -0
  31. mandacaru-26.9.29/docs/source/guide/hamiltonian_cache.md +193 -0
  32. mandacaru-26.9.29/docs/source/guide/index.md +23 -0
  33. mandacaru-26.9.29/docs/source/guide/interaction_energy.md +101 -0
  34. mandacaru-26.9.29/docs/source/guide/nao_ae.md +108 -0
  35. mandacaru-26.9.29/docs/source/guide/open_shell.md +82 -0
  36. mandacaru-26.9.29/docs/source/guide/pseudopotentials.md +949 -0
  37. mandacaru-26.9.29/docs/source/guide/quenching.md +89 -0
  38. mandacaru-26.9.29/docs/source/guide/run_output.md +435 -0
  39. mandacaru-26.9.29/docs/source/index.rst +145 -0
  40. mandacaru-26.9.29/docs/source/installation.md +137 -0
  41. mandacaru-26.9.29/docs/source/theory/adapt_vqe.md +91 -0
  42. mandacaru-26.9.29/docs/source/theory/index.md +9 -0
  43. mandacaru-26.9.29/docs/source/theory/vqe.md +127 -0
  44. mandacaru-26.9.29/docs/source/tutorial/adapt_vqe_lih.md +119 -0
  45. mandacaru-26.9.29/docs/source/tutorial/bloch_crystals.md +152 -0
  46. mandacaru-26.9.29/docs/source/tutorial/energy_levels.md +93 -0
  47. mandacaru-26.9.29/docs/source/tutorial/index.md +25 -0
  48. mandacaru-26.9.29/docs/source/tutorial/pes_scan.md +178 -0
  49. mandacaru-26.9.29/docs/source/tutorial/subspace_vqe.md +122 -0
  50. mandacaru-26.9.29/docs/source/tutorial/vqe_h2.md +59 -0
  51. mandacaru-26.9.29/docs/source/tutorial/vqe_lih.md +122 -0
  52. mandacaru-26.9.29/examples/01_ADAPTVQE_H2.py +71 -0
  53. mandacaru-26.9.29/examples/02_ADAPTVQE_LiH.py +82 -0
  54. mandacaru-26.9.29/examples/03_ADAPTVQE_H2O.py +123 -0
  55. mandacaru-26.9.29/examples/04_ADAPTVQE_BeH2.py +85 -0
  56. mandacaru-26.9.29/examples/05_ADAPTVQE_LiH_mappings.py +77 -0
  57. mandacaru-26.9.29/examples/06_ADAPTVQE_O2_triplet.py +103 -0
  58. mandacaru-26.9.29/examples/07_ADAPTVQE_H_chain_bands.py +108 -0
  59. mandacaru-26.9.29/examples/08_energy_levels_H2.py +61 -0
  60. mandacaru-26.9.29/examples/09_SubspaceVQE_H2.py +89 -0
  61. mandacaru-26.9.29/examples/11_Bloch_crystals.py +70 -0
  62. mandacaru-26.9.29/examples/12_ADAPTVQE_LiH_backends.py +175 -0
  63. mandacaru-26.9.29/examples/13_braket_aws_compatibility.py +219 -0
  64. mandacaru-26.9.29/examples/15_ADAPTVQE_expressivity.py +257 -0
  65. mandacaru-26.9.29/examples/16_ADAPTVQE_LiH_dissociation.py +280 -0
  66. mandacaru-26.9.29/examples/17_hamiltonian_cache.py +156 -0
  67. mandacaru-26.9.29/examples/18_H2O_geometry_relaxation.py +265 -0
  68. mandacaru-26.9.29/examples/21_multizeta_basis.py +214 -0
  69. mandacaru-26.9.29/examples/22_H2_dissociation.py +164 -0
  70. mandacaru-26.9.29/examples/23_NAO_AE_basis.py +150 -0
  71. mandacaru-26.9.29/examples/24_ADAPTVQE_LiH_IBM.py +124 -0
  72. mandacaru-26.9.29/examples/25_ADAPTVQE_H2_IBM.py +135 -0
  73. mandacaru-26.9.29/examples/26_pseudopotential_generation.py +211 -0
  74. mandacaru-26.9.29/examples/27_pseudopotential_calculations.py +229 -0
  75. mandacaru-26.9.29/examples/28_LiH_relaxation_PAW.py +54 -0
  76. mandacaru-26.9.29/examples/29_H2_relaxation_IBM.py +92 -0
  77. mandacaru-26.9.29/examples/30_LiH_basis_pool_scan.py +215 -0
  78. mandacaru-26.9.29/examples/31_QPE_H2_from_checkpoint.py +95 -0
  79. mandacaru-26.9.29/examples/data/adapt_expressivity.csv +11 -0
  80. mandacaru-26.9.29/examples/data/adapt_expressivity.png +0 -0
  81. mandacaru-26.9.29/examples/data/h2_1.8A_per_term.json +79 -0
  82. mandacaru-26.9.29/examples/data/h2_1.8A_resilience_levels.json +135 -0
  83. mandacaru-26.9.29/examples/data/h2_braket.parquet +0 -0
  84. mandacaru-26.9.29/examples/data/h2_dissociation.csv +10 -0
  85. mandacaru-26.9.29/examples/data/h2_dissociation.png +0 -0
  86. mandacaru-26.9.29/examples/data/h2_dissociation_ibm.csv +8 -0
  87. mandacaru-26.9.29/examples/data/h2_dissociation_ibm.png +0 -0
  88. mandacaru-26.9.29/examples/data/h2_dissociation_ibm_compare.png +0 -0
  89. mandacaru-26.9.29/examples/data/h2_dissociation_ibm_fez.csv +8 -0
  90. mandacaru-26.9.29/examples/data/h2_dissociation_ibm_fez.png +0 -0
  91. mandacaru-26.9.29/examples/data/h2_dissociation_ibm_fez_job.json +170 -0
  92. mandacaru-26.9.29/examples/data/h2_dissociation_ibm_job.json +166 -0
  93. mandacaru-26.9.29/examples/data/h2_dissociation_ibm_level1.csv +8 -0
  94. mandacaru-26.9.29/examples/data/h2_dissociation_ibm_level1.png +0 -0
  95. mandacaru-26.9.29/examples/data/h2_dissociation_ibm_level1_job.json +118 -0
  96. mandacaru-26.9.29/examples/data/h2_dissociation_ibm_level2.csv +8 -0
  97. mandacaru-26.9.29/examples/data/h2_dissociation_ibm_level2.png +0 -0
  98. mandacaru-26.9.29/examples/data/h2_dissociation_ibm_level2_job.json +166 -0
  99. mandacaru-26.9.29/examples/data/h2_relax_ibm.traj +0 -0
  100. mandacaru-26.9.29/examples/data/h2_relax_ibm.xyz +4 -0
  101. mandacaru-26.9.29/examples/data/h2_relax_ibm_output.txt +69 -0
  102. mandacaru-26.9.29/examples/data/h2_wavefunction.json +217 -0
  103. mandacaru-26.9.29/examples/data/h_chain_bands.csv +212 -0
  104. mandacaru-26.9.29/examples/data/h_chain_bands.png +0 -0
  105. mandacaru-26.9.29/examples/data/lih_cache.bin +0 -0
  106. mandacaru-26.9.29/examples/data/lih_cache.json +612 -0
  107. mandacaru-26.9.29/examples/data/lih_cache.parquet +0 -0
  108. mandacaru-26.9.29/examples/data/lih_dissociation.csv +50 -0
  109. mandacaru-26.9.29/examples/data/lih_dissociation.png +0 -0
  110. mandacaru-26.9.29/examples/data/lih_dissociation_ibm.csv +8 -0
  111. mandacaru-26.9.29/examples/data/lih_dissociation_ibm.png +0 -0
  112. mandacaru-26.9.29/examples/data/lih_dissociation_ibm_job.json +117 -0
  113. mandacaru-26.9.29/examples/data/lih_expressivity.parquet +0 -0
  114. mandacaru-26.9.29/examples/data/lih_hamiltonian.parquet +0 -0
  115. mandacaru-26.9.29/examples/data/lih_pbe_scan_vasp.csv +22 -0
  116. mandacaru-26.9.29/examples/data/multizeta_basis.png +0 -0
  117. mandacaru-26.9.29/examples/data/nao_ae_basis.png +0 -0
  118. mandacaru-26.9.29/examples/data/output_BeH2.txt +176 -0
  119. mandacaru-26.9.29/examples/data/output_H2.txt +87 -0
  120. mandacaru-26.9.29/examples/data/output_H2O.txt +3963 -0
  121. mandacaru-26.9.29/examples/data/output_LiH.txt +303 -0
  122. mandacaru-26.9.29/examples/data/output_O2.txt +1127 -0
  123. mandacaru-26.9.29/examples/data/pseudopotential_O.png +0 -0
  124. mandacaru-26.9.29/examples/data/pseudopotential_forces.png +0 -0
  125. mandacaru-26.9.29/examples/data/qpe_h2.png +0 -0
  126. mandacaru-26.9.29/examples/experimental/VASQE_H2.py +83 -0
  127. mandacaru-26.9.29/examples/experimental/VASQE_LiH_annealing.py +234 -0
  128. mandacaru-26.9.29/examples/experimental/data/lih_vasqe.parquet +0 -0
  129. mandacaru-26.9.29/examples/experimental/data/vasqe_lih_annealing.csv +63 -0
  130. mandacaru-26.9.29/examples/experimental/data/vasqe_lih_annealing.png +0 -0
  131. mandacaru-26.9.29/examples/pes_utils.py +135 -0
  132. mandacaru-26.9.29/examples/plot_h2_ibm.py +52 -0
  133. mandacaru-26.9.29/examples/plot_h_chain_bands.py +89 -0
  134. mandacaru-26.9.29/examples/plot_lih_ibm.py +43 -0
  135. mandacaru-26.9.29/examples/plot_lih_relaxation.py +60 -0
  136. mandacaru-26.9.29/logo/logo_dark.png +0 -0
  137. mandacaru-26.9.29/logo/logo_light.png +0 -0
  138. mandacaru-26.9.29/pyproject.toml +98 -0
  139. mandacaru-26.9.29/src/mandacaru/__init__.py +21 -0
  140. mandacaru-26.9.29/src/mandacaru/__main__.py +15 -0
  141. mandacaru-26.9.29/src/mandacaru/algorithms/__init__.py +111 -0
  142. mandacaru-26.9.29/src/mandacaru/algorithms/_hamiltonian_from_atoms.py +664 -0
  143. mandacaru-26.9.29/src/mandacaru/algorithms/_jax_energy.py +344 -0
  144. mandacaru-26.9.29/src/mandacaru/algorithms/adapt_vqe.py +1748 -0
  145. mandacaru-26.9.29/src/mandacaru/algorithms/base.py +1171 -0
  146. mandacaru-26.9.29/src/mandacaru/algorithms/bloch.py +321 -0
  147. mandacaru-26.9.29/src/mandacaru/algorithms/calculator.py +1236 -0
  148. mandacaru-26.9.29/src/mandacaru/algorithms/deflation.py +196 -0
  149. mandacaru-26.9.29/src/mandacaru/algorithms/dry_run.py +451 -0
  150. mandacaru-26.9.29/src/mandacaru/algorithms/expressivity.py +439 -0
  151. mandacaru-26.9.29/src/mandacaru/algorithms/forces.py +686 -0
  152. mandacaru-26.9.29/src/mandacaru/algorithms/hartree_fock.py +455 -0
  153. mandacaru-26.9.29/src/mandacaru/algorithms/interaction.py +218 -0
  154. mandacaru-26.9.29/src/mandacaru/algorithms/pseudo_forces.py +618 -0
  155. mandacaru-26.9.29/src/mandacaru/algorithms/qpe.py +577 -0
  156. mandacaru-26.9.29/src/mandacaru/algorithms/rdm.py +383 -0
  157. mandacaru-26.9.29/src/mandacaru/algorithms/subspace.py +570 -0
  158. mandacaru-26.9.29/src/mandacaru/algorithms/vqe.py +467 -0
  159. mandacaru-26.9.29/src/mandacaru/backends/__init__.py +36 -0
  160. mandacaru-26.9.29/src/mandacaru/backends/hardware.py +281 -0
  161. mandacaru-26.9.29/src/mandacaru/backends/measurement.py +176 -0
  162. mandacaru-26.9.29/src/mandacaru/backends/providers.py +926 -0
  163. mandacaru-26.9.29/src/mandacaru/basis/__init__.py +92 -0
  164. mandacaru-26.9.29/src/mandacaru/basis/_angular.py +44 -0
  165. mandacaru-26.9.29/src/mandacaru/basis/_config.py +131 -0
  166. mandacaru-26.9.29/src/mandacaru/basis/atomic_solver.py +301 -0
  167. mandacaru-26.9.29/src/mandacaru/basis/base.py +63 -0
  168. mandacaru-26.9.29/src/mandacaru/basis/factory.py +653 -0
  169. mandacaru-26.9.29/src/mandacaru/basis/fao.py +180 -0
  170. mandacaru-26.9.29/src/mandacaru/basis/gaussian.py +111 -0
  171. mandacaru-26.9.29/src/mandacaru/basis/gaussian_families.py +589 -0
  172. mandacaru-26.9.29/src/mandacaru/basis/multizeta.py +308 -0
  173. mandacaru-26.9.29/src/mandacaru/basis/nao.py +190 -0
  174. mandacaru-26.9.29/src/mandacaru/basis/nao_ae.py +471 -0
  175. mandacaru-26.9.29/src/mandacaru/basis/pople.py +113 -0
  176. mandacaru-26.9.29/src/mandacaru/basis/sto_ng.py +206 -0
  177. mandacaru-26.9.29/src/mandacaru/circuits/__init__.py +43 -0
  178. mandacaru-26.9.29/src/mandacaru/circuits/adapt_ansatz.py +203 -0
  179. mandacaru-26.9.29/src/mandacaru/circuits/ansatz.py +250 -0
  180. mandacaru-26.9.29/src/mandacaru/circuits/base.py +57 -0
  181. mandacaru-26.9.29/src/mandacaru/circuits/gates.py +42 -0
  182. mandacaru-26.9.29/src/mandacaru/circuits/pools.py +457 -0
  183. mandacaru-26.9.29/src/mandacaru/circuits/profiling.py +110 -0
  184. mandacaru-26.9.29/src/mandacaru/cli.py +508 -0
  185. mandacaru-26.9.29/src/mandacaru/core/__init__.py +47 -0
  186. mandacaru-26.9.29/src/mandacaru/core/checkpoint.py +459 -0
  187. mandacaru-26.9.29/src/mandacaru/core/ewald.py +168 -0
  188. mandacaru-26.9.29/src/mandacaru/core/hamiltonian.py +844 -0
  189. mandacaru-26.9.29/src/mandacaru/core/mapping.py +715 -0
  190. mandacaru-26.9.29/src/mandacaru/core/planewave.py +318 -0
  191. mandacaru-26.9.29/src/mandacaru/core/sector.py +332 -0
  192. mandacaru-26.9.29/src/mandacaru/core/serialization.py +642 -0
  193. mandacaru-26.9.29/src/mandacaru/experimental/VASQE_README.md +24 -0
  194. mandacaru-26.9.29/src/mandacaru/experimental/__init__.py +50 -0
  195. mandacaru-26.9.29/src/mandacaru/experimental/vasqe.py +267 -0
  196. mandacaru-26.9.29/src/mandacaru/integrals/__init__.py +36 -0
  197. mandacaru-26.9.29/src/mandacaru/integrals/_backend.py +728 -0
  198. mandacaru-26.9.29/src/mandacaru/integrals/csrc/CMakeLists.txt +73 -0
  199. mandacaru-26.9.29/src/mandacaru/integrals/csrc/mandacaru_integrals.c +300 -0
  200. mandacaru-26.9.29/src/mandacaru/integrals/csrc/mandacaru_integrals.h +135 -0
  201. mandacaru-26.9.29/src/mandacaru/integrals/engine.py +372 -0
  202. mandacaru-26.9.29/src/mandacaru/integrals/grid.py +268 -0
  203. mandacaru-26.9.29/src/mandacaru/integrals/poisson.py +283 -0
  204. mandacaru-26.9.29/src/mandacaru/integrals/potentials.py +111 -0
  205. mandacaru-26.9.29/src/mandacaru/optimizers/__init__.py +14 -0
  206. mandacaru-26.9.29/src/mandacaru/optimizers/optim.py +256 -0
  207. mandacaru-26.9.29/src/mandacaru/pseudopotentials/__init__.py +83 -0
  208. mandacaru-26.9.29/src/mandacaru/pseudopotentials/families.py +307 -0
  209. mandacaru-26.9.29/src/mandacaru/pseudopotentials/generation.py +521 -0
  210. mandacaru-26.9.29/src/mandacaru/pseudopotentials/io.py +586 -0
  211. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Ac.parquet +0 -0
  212. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Ag.parquet +0 -0
  213. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Al.parquet +0 -0
  214. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Ar.parquet +0 -0
  215. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/As.parquet +0 -0
  216. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/At.parquet +0 -0
  217. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Au.parquet +0 -0
  218. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/B.parquet +0 -0
  219. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Ba.parquet +0 -0
  220. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Be.parquet +0 -0
  221. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Bi.parquet +0 -0
  222. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Br.parquet +0 -0
  223. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/C.parquet +0 -0
  224. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Ca.parquet +0 -0
  225. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Cd.parquet +0 -0
  226. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Ce.parquet +0 -0
  227. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Cl.parquet +0 -0
  228. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Co.parquet +0 -0
  229. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Cr.parquet +0 -0
  230. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Cs.parquet +0 -0
  231. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Cu.parquet +0 -0
  232. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Dy.parquet +0 -0
  233. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Er.parquet +0 -0
  234. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Eu.parquet +0 -0
  235. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/F.parquet +0 -0
  236. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Fe.parquet +0 -0
  237. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Fr.parquet +0 -0
  238. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Ga.parquet +0 -0
  239. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Gd.parquet +0 -0
  240. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Ge.parquet +0 -0
  241. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/H.parquet +0 -0
  242. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/He.parquet +0 -0
  243. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Hf.parquet +0 -0
  244. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Hg.parquet +0 -0
  245. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/Ho.parquet +0 -0
  246. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/I.parquet +0 -0
  247. mandacaru-26.9.29/src/mandacaru/pseudopotentials/library/ncpp/In.parquet +0 -0
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+ # Byte-compiled / optimized / DLL files
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+ __pycache__/
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+ *.py[codz]
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+ *$py.class
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+
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+ *.so
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+ *.egg-info/
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+ .installed.cfg
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+ *.egg
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+ MANIFEST
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+
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+ # PyInstaller
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+ # Usually these files are written by a python script from a template
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+ # before PyInstaller builds the exe, so as to inject date/other infos into it.
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+ *.manifest
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+ *.spec
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+ .tox/
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+ .nox/
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+ .coverage
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+ .coverage.*
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+ .cache
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+ nosetests.xml
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+ coverage.xml
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+ *.cover
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+ *.py.cover
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+ .hypothesis/
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+ .pytest_cache/
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+ cover/
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+ *.mo
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+ *.pot
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+
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+ # Django stuff:
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+ *.log
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+ local_settings.py
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+ db.sqlite3
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+ db.sqlite3-journal
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+ docs/build/
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+ .ipynb_checkpoints
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+
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+ # IPython
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+ profile_default/
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+ ipython_config.py
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+
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+ # pyenv
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+ # .python-version
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+
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+ # pipenv
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+ #Pipfile.lock
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+
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+ # UV
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+ uv.lock
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+
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+ # poetry
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+ #poetry.lock
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+ #poetry.toml
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+ # pdm
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+ .pdm-python
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+ .pdm-build/
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+
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+ # pixi
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+ .pixi
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+
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+ # PEP 582; used by e.g. github.com/David-OConnor/pyflow and github.com/pdm-project/pdm
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+ __pypackages__/
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+
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+ # Celery stuff
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+ celerybeat-schedule
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+ celerybeat.pid
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+
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+ # SageMath parsed files
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+ *.sage.py
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+
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+ # Environments
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+ .env
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+ .envrc
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+ .venv
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+ env/
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+ venv/
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+ ENV/
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+ env.bak/
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+ venv.bak/
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+
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+ # Spyder project settings
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+ .spyderproject
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+ .spyproject
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+
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+ # Rope project settings
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+ .ropeproject
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+
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+ # mkdocs documentation
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+ /site
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+
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+ # mypy
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+ .mypy_cache/
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+ .dmypy.json
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+ dmypy.json
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+
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+ .pyre/
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+
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+ # pytype static type analyzer
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+ .pytype/
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+
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+ # Cython debug symbols
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+ cython_debug/
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+ # Abstra
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+ .abstra/
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+
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+ # Ruff stuff:
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+ .ruff_cache/
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+
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+ # PyPI configuration file
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+ .pypirc
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+
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+ # Cursor
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+ .cursorignore
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+ .cursorindexingignore
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+
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+ # Marimo
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+ marimo/_static/
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+ marimo/_lsp/
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+ __marimo__/
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+
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+ #MacOS file
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+ .DS_Store
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+ # VSCode
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+ .vscode/
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+ .claude/
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+ latex/
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+
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+ codex/
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+ # Antigravity
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+ agy/
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+
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+ # generated by test/conftest.py
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+ test/.resource_report.txt
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+
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+ # External pseudopotential libraries are linked in, never committed
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+ # (python -m mandacaru.pseudopotentials.link_library).
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+ src/mandacaru/pseudopotentials/library/oncvpsp
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+ src/mandacaru/pseudopotentials/library/paw
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+
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+ src/mandacaru/pseudopotentials/library/upaw
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+
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+ src/mandacaru/integrals/csrc/cbuild/
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