Ticket #17524: pyproject.toml

File pyproject.toml, 14.5 KB (added by Tristan Croll, 6 months ago)

Added by email2trac

Line 
1[build-system]
2requires = [
3 "ChimeraX-BundleBuilder>=1.4.0",
4 "ChimeraX-Core >=1.10.dev202504300222, ==1.10.*",
5 "ChimeraX-Atomic ~=1.60",
6 "ChimeraX-AtomicLibrary ~=14.1",
7 "ChimeraX-Arrays ~=1.1.0",
8 "numpy~=1.26.4",
9]
10build-backend = "chimerax.bundle_builder.cx_pep517"
11
12[project]
13name = "ChimeraX-Clipper"
14license = { text = "OSI Approved :: GNU Lesser General Public License v3 or later (LGPLv3+)" }
15authors = [{ name = "Tristan Croll", email = "tcroll@altoslabs.com" }]
16description = "Clipper: Efficient handling of volumetric data and symmetry"
17dependencies = [
18 "ChimeraX-Core ~=1.10.0.dev202504300222",
19 "ChimeraX-Atomic ~=1.60",
20 "ChimeraX-AtomicLibrary ~=14.1",
21 "ChimeraX-Arrays ~=1.1.0",
22]
23dynamic = ["classifiers", "requires-python", "version"]
24
25[project.readme]
26content-type = "text"
27text = """Provides a framework for working with crystallographic reflection data and space-group symmetry,
28and exploring the atomic-level details of models in context with their density maps."""
29
30[project.urls]
31Home = "https://github.com/tristanic/chimerax-clipper"
32
33[tool.setuptools.dynamic]
34version = { attr = "src.__version__" }
35
36[tool.chimerax]
37min-session-version = 1
38max-session-version = 1
39custom-init = true
40categories = ["General"]
41classifiers = ["Development Status :: 4 - Beta"]
42
43[tool.chimerax.package-data]
44"src/tests" = [
45 "*.pdb",
46 "*.mtz",
47 "*.ccp4",
48]
49"src/docs" = [
50 "*",
51]
52
53[[tool.chimerax.provider."data formats"]]
54name = "MTZ"
55category = "Structure factors"
56suffixes = ".mtz"
57
58[[tool.chimerax.provider."open command"]]
59name = "MTZ"
60want-path = true
61
62[[tool.chimerax.provider."save command"]]
63name = "MTZ"
64
65
66[tool.chimerax.library.mmdb2]
67sources = [
68 "src_cpp/deps/mmdb2/mmdb2/hybrid_36.cpp",
69 "src_cpp/deps/mmdb2/mmdb2/mmdb_io_stream.cpp",
70 "src_cpp/deps/mmdb2/mmdb2/mmdb_math_linalg.cpp",
71 "src_cpp/deps/mmdb2/mmdb2/mmdb_symop.cpp",
72 "src_cpp/deps/mmdb2/mmdb2/mmdb_atom.cpp",
73 "src_cpp/deps/mmdb2/mmdb2/mmdb_machine_.cpp",
74 "src_cpp/deps/mmdb2/mmdb2/mmdb_math_rand.cpp",
75 "src_cpp/deps/mmdb2/mmdb2/mmdb_tables.cpp",
76 "src_cpp/deps/mmdb2/mmdb2/mmdb_bondmngr.cpp",
77 "src_cpp/deps/mmdb2/mmdb2/mmdb_manager.cpp",
78 "src_cpp/deps/mmdb2/mmdb2/mmdb_mattype.cpp",
79 "src_cpp/deps/mmdb2/mmdb2/mmdb_title.cpp",
80 "src_cpp/deps/mmdb2/mmdb2/mmdb_chain.cpp",
81 "src_cpp/deps/mmdb2/mmdb2/mmdb_mask.cpp",
82 "src_cpp/deps/mmdb2/mmdb2/mmdb_mmcif_.cpp",
83 "src_cpp/deps/mmdb2/mmdb2/mmdb_uddata.cpp",
84 "src_cpp/deps/mmdb2/mmdb2/mmdb_cifdefs.cpp",
85 "src_cpp/deps/mmdb2/mmdb2/mmdb_math_.cpp",
86 "src_cpp/deps/mmdb2/mmdb2/mmdb_model.cpp",
87 "src_cpp/deps/mmdb2/mmdb2/mmdb_utils.cpp",
88 "src_cpp/deps/mmdb2/mmdb2/mmdb_coormngr.cpp",
89 "src_cpp/deps/mmdb2/mmdb2/mmdb_math_align.cpp",
90 "src_cpp/deps/mmdb2/mmdb2/mmdb_root.cpp",
91 "src_cpp/deps/mmdb2/mmdb2/mmdb_xml_.cpp",
92 "src_cpp/deps/mmdb2/mmdb2/mmdb_cryst.cpp",
93 "src_cpp/deps/mmdb2/mmdb2/mmdb_math_bfgsmin.cpp",
94 "src_cpp/deps/mmdb2/mmdb2/mmdb_rwbrook.cpp",
95 "src_cpp/deps/mmdb2/mmdb2/mmdb_ficif.cpp",
96 "src_cpp/deps/mmdb2/mmdb2/mmdb_math_fft.cpp",
97 "src_cpp/deps/mmdb2/mmdb2/mmdb_selmngr.cpp",
98 "src_cpp/deps/mmdb2/mmdb2/mmdb_io_file.cpp",
99 "src_cpp/deps/mmdb2/mmdb2/mmdb_math_graph.cpp",
100 "src_cpp/deps/mmdb2/mmdb2/mmdb_seqsuperpose.cpp",
101]
102define-macros = [
103 "MMDB_EXPORT",
104 "_CRT_SECURE_NO_WARNINGS",
105]
106include-modules = [
107 "chimerax.core",
108 "chimerax.atomic_lib",
109 "chimerax.arrays",
110 "chimerax.core",
111]
112library-modules = [
113 "chimerax.core",
114 "chimerax.atomic_lib",
115 "chimerax.arrays",
116 "chimerax.core",
117]
118
119[tool.chimerax.library.ccp4]
120sources = [
121 "src_cpp/deps/libccp4/ccp4/ccp4_array.c",
122 "src_cpp/deps/libccp4/ccp4/cmap_data.c",
123 "src_cpp/deps/libccp4/ccp4/cmtzlib.c",
124 "src_cpp/deps/libccp4/ccp4/ccp4_general.c",
125 "src_cpp/deps/libccp4/ccp4/cmap_header.c",
126 "src_cpp/deps/libccp4/ccp4/csymlib.c",
127 "src_cpp/deps/libccp4/ccp4/ccp4_parser.c",
128 "src_cpp/deps/libccp4/ccp4/cmap_labels.c",
129 "src_cpp/deps/libccp4/ccp4/cvecmat.c",
130 "src_cpp/deps/libccp4/ccp4/ccp4_program.c",
131 "src_cpp/deps/libccp4/ccp4/cmap_open.c",
132 "src_cpp/deps/libccp4/ccp4/library_err.c",
133 "src_cpp/deps/libccp4/ccp4/ccp4_unitcell.c",
134 "src_cpp/deps/libccp4/ccp4/cmap_skew.c",
135 "src_cpp/deps/libccp4/ccp4/library_file.c",
136 "src_cpp/deps/libccp4/ccp4/cmap_accessor.c",
137 "src_cpp/deps/libccp4/ccp4/cmap_stats.c",
138 "src_cpp/deps/libccp4/ccp4/library_utils.c",
139 "src_cpp/deps/libccp4/ccp4/cmap_close.c",
140 "src_cpp/deps/libccp4/ccp4/cmap_symop.c",
141 "src_cpp/deps/libccp4/ccp4/pack_c.c",
142]
143define-macros = [
144 "CCP4_EXPORT",
145]
146include-modules = [
147 "chimerax.core",
148 "chimerax.atomic_lib",
149 "chimerax.arrays",
150 "chimerax.core",
151]
152library-modules = [
153 "chimerax.core",
154 "chimerax.atomic_lib",
155 "chimerax.arrays",
156 "chimerax.core",
157]
158
159[tool.chimerax.library.ccp4.win32]
160extra-link-args = [
161 "AdvAPI32.Lib",
162]
163define-macros = [
164 "NOMINMAX",
165]
166
167[tool.chimerax.library.clipper]
168sources = [
169 "src_cpp/deps/clipper/core/atomsf.cpp",
170 "src_cpp/deps/clipper/core/coords.cpp",
171 "src_cpp/deps/clipper/core/nxmap_operator.cpp",
172 "src_cpp/deps/clipper/core/cell.cpp",
173 "src_cpp/deps/clipper/core/derivs.cpp",
174 "src_cpp/deps/clipper/core/ramachandran.cpp",
175 "src_cpp/deps/clipper/core/clipper_instance.cpp",
176 "src_cpp/deps/clipper/core/fftmap.cpp",
177 "src_cpp/deps/clipper/core/resol_basisfn.cpp",
178 "src_cpp/deps/clipper/core/clipper_memory.cpp",
179 "src_cpp/deps/clipper/core/fftmap_sparse.cpp",
180 "src_cpp/deps/clipper/core/resol_fn.cpp",
181 "src_cpp/deps/clipper/core/clipper_message.cpp",
182 "src_cpp/deps/clipper/core/hkl_compute.cpp",
183 "src_cpp/deps/clipper/core/resol_targetfn.cpp",
184 "src_cpp/deps/clipper/core/clipper_stats.cpp",
185 "src_cpp/deps/clipper/core/hkl_data.cpp",
186 "src_cpp/deps/clipper/core/rotation.cpp",
187 "src_cpp/deps/clipper/core/clipper_test.cpp",
188 "src_cpp/deps/clipper/core/hkl_datatypes.cpp",
189 "src_cpp/deps/clipper/core/spacegroup.cpp",
190 "src_cpp/deps/clipper/core/clipper_types.cpp",
191 "src_cpp/deps/clipper/core/hkl_info.cpp",
192 "src_cpp/deps/clipper/core/spacegroup_data.cpp",
193 "src_cpp/deps/clipper/core/clipper_util.cpp",
194 "src_cpp/deps/clipper/core/hkl_lookup.cpp",
195 "src_cpp/deps/clipper/core/symop.cpp",
196 "src_cpp/deps/clipper/core/container.cpp",
197 "src_cpp/deps/clipper/core/hkl_operators.cpp",
198 "src_cpp/deps/clipper/core/container_hkl.cpp",
199 "src_cpp/deps/clipper/core/map_interp.cpp",
200 "src_cpp/deps/clipper/core/container_map.cpp",
201 "src_cpp/deps/clipper/core/map_utils.cpp",
202 "src_cpp/deps/clipper/core/xmap.cpp",
203 "src_cpp/deps/clipper/core/container_types.cpp",
204 "src_cpp/deps/clipper/core/nxmap.cpp",
205 "src_cpp/deps/clipper/core/clipper_thread.cpp",
206 "src_cpp/deps/clipper/core/test_core.cpp",
207 "src_cpp/deps/clipper/core/test_data.cpp",
208 "src_cpp/deps/clipper/contrib/convolution_search.cpp",
209 "src_cpp/deps/clipper/contrib/sfcalc.cpp",
210 "src_cpp/deps/clipper/contrib/edcalc.cpp",
211 "src_cpp/deps/clipper/contrib/sfcalc_obs.cpp",
212 "src_cpp/deps/clipper/contrib/fffear.cpp",
213 "src_cpp/deps/clipper/contrib/sfscale.cpp",
214 "src_cpp/deps/clipper/contrib/function_object_bases.cpp",
215 "src_cpp/deps/clipper/contrib/sfweight.cpp",
216 "src_cpp/deps/clipper/contrib/mapfilter.cpp",
217 "src_cpp/deps/clipper/contrib/skeleton.cpp",
218 "src_cpp/deps/clipper/contrib/originmatch.cpp",
219 "src_cpp/deps/clipper/mmdb/clipper_mmdb.cpp",
220 "src_cpp/deps/clipper/minimol/minimol.cpp",
221 "src_cpp/deps/clipper/minimol/container_minimol.cpp",
222 "src_cpp/deps/clipper/minimol/minimol_data.cpp",
223 "src_cpp/deps/clipper/minimol/minimol_io.cpp",
224 "src_cpp/deps/clipper/minimol/minimol_seq.cpp",
225 "src_cpp/deps/clipper/minimol/minimol_utils.cpp",
226 "src_cpp/deps/clipper/phs/phs_io.cpp",
227 "src_cpp/deps/clipper/cif/cif_data_io.cpp",
228 "src_cpp/deps/clipper/ccp4/ccp4_mtz_types.cpp",
229 "src_cpp/deps/clipper/ccp4/ccp4_mtz_io.cpp",
230 "src_cpp/deps/clipper/ccp4/ccp4_map_io.cpp",
231 "src_cpp/deps/clipper/ccp4/ccp4_utils.cpp",
232 "src_cpp/deps/clipper/cns/cns_hkl_io.cpp",
233 "src_cpp/deps/clipper/cns/cns_map_io.cpp",
234]
235include-dirs = [
236 "src_cpp/deps/libccp4",
237 "src_cpp/deps/mmdb2",
238 "src_cpp/deps/clipper",
239 "extern/pocketfft",
240]
241library-dirs = [
242 "src",
243]
244libraries = [
245 "mmdb2",
246 "ccp4",
247]
248define-macros = [
249 "CLIPPER_EXPORTS",
250 "CLIPPER_VERBOSE",
251]
252include-modules = [
253 "chimerax.core",
254 "chimerax.atomic_lib",
255 "chimerax.arrays",
256 "chimerax.core",
257]
258library-modules = [
259 "chimerax.core",
260 "chimerax.atomic_lib",
261 "chimerax.arrays",
262 "chimerax.core",
263]
264
265[tool.chimerax.library.clipper.win32]
266define-macros = [
267 "NOMINMAX",
268]
269
270[tool.chimerax.library.clipper_cx]
271sources = [
272 "src_cpp/clipper_ext/xtal_mgr.cpp",
273 "src_cpp/clipper_ext/edcalc_ext.cpp",
274 "src_cpp/clipper_ext/sfcalc_obs_vdw.cpp",
275]
276include-dirs = [
277 "src_cpp/deps",
278]
279library-dirs = [
280 "src",
281]
282libraries = [
283 "clipper",
284 "atomstruct",
285# "atomic_lib",
286 "element",
287]
288define-macros = [
289 "CLIPPER_CX_EXPORTS",
290 "CLIPPER_VERBOSE",
291]
292include-modules = [
293 "chimerax.core",
294 "chimerax.atomic_lib",
295 "chimerax.arrays",
296 "chimerax.core",
297 "numpy",
298]
299library-modules = [
300 "chimerax.core",
301 "chimerax.atomic_lib",
302 "chimerax.arrays",
303 "chimerax.core",
304]
305
306[tool.chimerax.library.clipper_cx.win32]
307extra-link-args = [
308 "/FORCE:MULTIPLE",
309]
310define-macros = [
311 "NOMINMAX",
312]
313
314[tool.chimerax.library._symmetry]
315sources = [
316 "src_cpp/symmetry/symmetry.cpp",
317]
318libraries = [
319 "atomstruct",
320# "atomic_lib",
321 "arrays",
322 "chutil",
323]
324include-modules = [
325 "chimerax.core",
326 "chimerax.atomic_lib",
327 "chimerax.arrays",
328 "chimerax.core",
329 "numpy",
330]
331library-modules = [
332 "chimerax.core",
333 "chimerax.atomic_lib",
334 "chimerax.arrays",
335 "chimerax.core",
336]
337
338[tool.chimerax.library._symmetry.mac]
339extra-compile-args = [
340 "-fvisibility=hidden",
341 "-fvisibility-inlines-hidden",
342]
343extra-link-args = [
344 "-s",
345]
346
347[tool.chimerax.library._symmetry.linux]
348extra-compile-args = [
349 "-fvisibility=hidden",
350 "-fvisibility-inlines-hidden",
351]
352extra-link-args = [
353 "-s",
354]
355
356[tool.chimerax.library._util]
357sources = [
358 "src_cpp/util/_util.cpp",
359]
360libraries = [
361 "atomstruct",
362# "atomic_lib",
363 "element",
364 "chutil",
365]
366include-modules = [
367 "chimerax.core",
368 "chimerax.atomic_lib",
369 "chimerax.arrays",
370 "chimerax.core",
371 "numpy",
372]
373library-modules = [
374 "chimerax.core",
375 "chimerax.atomic_lib",
376 "chimerax.arrays",
377 "chimerax.core",
378]
379
380[tool.chimerax.library._util.mac]
381extra-compile-args = [
382 "-fvisibility=hidden",
383 "-fvisibility-inlines-hidden",
384]
385extra-link-args = [
386 "-s",
387]
388
389[tool.chimerax.library._util.linux]
390extra-compile-args = [
391 "-fvisibility=hidden",
392 "-fvisibility-inlines-hidden",
393]
394extra-link-args = [
395 "-s",
396]
397
398
399
400
401
402
403
404
405
406[tool.chimerax.extension._map_mask]
407sources = [
408 "src_cpp/maps/_maps/mask.cpp",
409]
410include-dirs = [
411 "extern/pybind11/include",
412 "src_cpp/include",
413]
414include-modules = [
415 "chimerax.core",
416 "chimerax.atomic_lib",
417 "chimerax.arrays",
418 "chimerax.core",
419 "numpy",
420]
421library-modules = [
422 "chimerax.core",
423 "chimerax.atomic_lib",
424 "chimerax.arrays",
425 "chimerax.core",
426]
427
428[tool.chimerax.extension._map_mask.mac]
429extra-compile-args = [
430 "-fvisibility=hidden",
431 "-fvisibility-inlines-hidden",
432]
433extra-link-args = [
434 "-s",
435]
436
437[tool.chimerax.extension._map_mask.linux]
438extra-compile-args = [
439 "-fvisibility=hidden",
440 "-fvisibility-inlines-hidden",
441]
442extra-link-args = [
443 "-s",
444]
445
446[tool.chimerax.extension.contour_thread]
447sources = [
448 "src_cpp/contour/contour_threaded.cpp",
449 "src_cpp/contour/contourdata.cpp",
450]
451include-dirs = [
452 "extern/pybind11/include",
453 "src_cpp/include",
454]
455include-modules = [
456 "chimerax.core",
457 "chimerax.atomic_lib",
458 "chimerax.arrays",
459 "chimerax.core",
460 "numpy",
461]
462library-modules = [
463 "chimerax.core",
464 "chimerax.atomic_lib",
465 "chimerax.arrays",
466 "chimerax.core",
467]
468library-dirs = [
469 "src/lib",
470]
471
472[tool.chimerax.extension.contour_thread.mac]
473extra-compile-args = [
474 "-fvisibility=hidden",
475 "-fvisibility-inlines-hidden",
476]
477extra-link-args = [
478 "-fvisibility=hidden -fvisibility-inlines-hidden -s",
479 "-fvisibility-inlines-hidden",
480 "-s",
481]
482
483[tool.chimerax.extension.contour_thread.linux]
484extra-compile-args = [
485 "-fvisibility=hidden",
486 "-fvisibility-inlines-hidden",
487]
488extra-link-args = [
489 "-fvisibility=hidden",
490 "-fvisibility-inlines-hidden",
491 "-s",
492]
493
494[tool.chimerax.extension.clipper_python]
495sources = [
496 "src_cpp/bindings/wrap_resol_fns.cpp",
497 "src_cpp/bindings/ext/wrap_xtal_mgr.cpp",
498 "src_cpp/bindings/contrib/wrap_skeleton.cpp",
499 "src_cpp/bindings/contrib/wrap_sfweight.cpp",
500 "src_cpp/bindings/contrib/wrap_sfscale.cpp",
501 "src_cpp/bindings/contrib/wrap_sfcalc.cpp",
502 "src_cpp/bindings/contrib/wrap_sfcalc_obs.cpp",
503 "src_cpp/bindings/contrib/wrap_originmatch.cpp",
504 "src_cpp/bindings/contrib/wrap_mapfilter.cpp",
505 "src_cpp/bindings/contrib/wrap_fffear.cpp",
506 "src_cpp/bindings/contrib/wrap_edcalc.cpp",
507 "src_cpp/bindings/contrib/wrap_convolution_search.cpp",
508 "src_cpp/bindings/wrap_clipper_util.cpp",
509 "src_cpp/bindings/wrap_map_utils.cpp",
510 "src_cpp/bindings/wrap_ccp4_mtz_io.cpp",
511 "src_cpp/bindings/wrap_clipper_cif_io.cpp",
512 "src_cpp/bindings/wrap_unit_cell.cpp",
513 "src_cpp/bindings/wrap_symops.cpp",
514 "src_cpp/bindings/wrap_spacegroup.cpp",
515 "src_cpp/bindings/wrap_xmap.cpp",
516 "src_cpp/bindings/wrap_nxmap.cpp",
517 "src_cpp/bindings/wrap_nxmap_operator.cpp",
518 "src_cpp/bindings/wrap_hkl_datatypes.cpp",
519 "src_cpp/bindings/wrap_hkl_data.cpp",
520 "src_cpp/bindings/wrap_derivs.cpp",
521 "src_cpp/bindings/wrap_coords.cpp",
522 "src_cpp/bindings/wrap_clipper_stats.cpp",
523 "src_cpp/bindings/wrap_cell.cpp",
524 "src_cpp/bindings/wrap_atomsf.cpp",
525 "src_cpp/bindings/wrap_symop.cpp",
526 "src_cpp/bindings/wrap_clipper_types.cpp",
527 "src_cpp/bindings/wrap_hkl_info.cpp",
528 "src_cpp/bindings/wrap_containers.cpp",
529 "src_cpp/bindings/clipper_pybind11.cpp",
530]
531include-dirs = [
532 "extern/pybind11/include",
533 "src_cpp/deps",
534 "src_cpp/deps/libccp4",
535 "src_cpp/deps/mmdb2",
536 "src",
537 "src_cpp/include",
538]
539library-dirs = [
540 "src",
541 "src_cpp/lib",
542]
543libraries = [
544 "clipper",
545 "clipper_cx",
546 "atomstruct",
547# "atomic_lib",
548 "chutil",
549 "element",
550]
551define-macros = [
552 "CLIPPER_VERBOSE",
553]
554include-modules = [
555 "chimerax.core",
556 "chimerax.atomic_lib",
557 "chimerax.arrays",
558 "chimerax.core",
559 "numpy",
560]
561library-modules = [
562 "chimerax.core",
563 "chimerax.atomic_lib",
564 "chimerax.arrays",
565 "chimerax.core",
566]
567
568[tool.chimerax.extension.clipper_python.win32]
569extra-link-args = [
570 "/FORCE:MULTIPLE",
571]
572define-macros = [
573 "NOMINMAX",
574]
575
576[tool.chimerax.extension.clipper_python.mac]
577extra-compile-args = [
578 "-fvisibility=hidden",
579 "-fvisibility-inlines-hidden",
580]
581extra-link-args = [
582 "-fvisibility=hidden -fvisibility-inlines-hidden -s",
583 "-fvisibility-inlines-hidden",
584 "-s",
585]
586
587[tool.chimerax.extension.clipper_python.linux]
588extra-compile-args = [
589 "-fvisibility=hidden",
590 "-fvisibility-inlines-hidden",
591]
592extra-link-args = [
593 "-fvisibility=hidden",
594 "-fvisibility-inlines-hidden",
595 "-s",
596]
597