-
Notifications
You must be signed in to change notification settings - Fork 438
/
codedeps.yaml
1438 lines (1384 loc) · 42.4 KB
/
codedeps.yaml
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
#docstring:
# - project: !!str # Field required. Project <dummy> is replaced by the Psi4 internal label used for CMake (e.g., TODO FALSE ENABLE_<dummy>, external/upstream/<dummy>/CMakeLists.txt) and testing (e.g., @using('<dummy>')).
# use: !!map # Section required. Important Psi4 dependency usage information.
# added: !!str # Field required. Minor version at which <dummy> added to Psi4 ecosystem. v1.0 is earliest value.
# deprecated: !!str # Minor version at which <dummy> removed from Psi4 ecosystem. Further fields not present.
# required: !!bool # Field required. Whether <dummy> is a required Psi4 dependency.
# buildable: !!bool # Field required. If <dummy> is required or enabled, `true` if the Psi4 build system can supply it by building from source or `false` if it must be detectable pre-built.
# buildtime: !!bool # Field required. Whether <dummy> is compile-linkage (`true`) or runtume-linkage (`false`); some runtime are marked `true` if required to detect at buildtime even if not used until runtime.
# cms: !!bool # Field required. Whether <dummy> is a computational molecular sciences project vs. generic compsci.
# test_required: !!bool # Field required if used in Psi4 testing. Whether <dummy> is a required dependency for testing.
# docs_required: !!bool # Field required if used in building Psi4 documentation. Whether <dummy> is a required dependency for docs build.
##### dev_role: !!str # Field optional. (test | docs). Absence is normal QC capabilities role.
# repository: !!map # Section required if use/buildable=true. Where to acquire source code to build.
# host: !!str # Field required. (github | gitlab | url)
# url: !!str # Field required if host=url. Full url to tarball for source.
# account: !!str # Field required if host!=url. Personal or organization account name on host.
# name: !!str or !!set # Field required if host!=url. Project name on host/account. Use list for optional dependencies
# commit: !!str # Field required if host!=url. The tag, branch, or hash of the repository at which to pull source. Usually latest compatible release, not earliest compatible release.
# cmake: !!map # Section required if use/buildable=true. How/what to detect <dummy> with `find_package(<cmake/name> <cmake/constraint> COMPONENTS <cmake/components>)`.
# name: !!str # Field required. CMake project name in `find_package` call. Often has capital letters.
# constraint: # Field required. Version of earliest compatible release. May also include ATLEAST or EXACT. Remember CMake has only crude spec for version constraints.
# target: !!str # Field required. Target <cmake/name>::<cmake/target>> used by Psi4. Field may be `null` if no target, like for CMake-built python package.
# components: !!set # Field required. Required components for pre-built to be accepted. Field may be `null` if no components.
# conda: !!map # Section required if use/required=true.
# channel: !!str # Field required. Preferred channel on anaconda.org suitable for `-c`. Use the broadest if conda/name on multiple channels or subchannels.
# name: !!str or !!map # Field required. The conda package name. Use minimal required package (e.g., libxc-c (C intf) rather than libxc (C & Fortran intf)). Occasionally may be dictionary with keys conda platforms.
# constraint: !!str or !!map # Field required. Version or build number restrictions on package. Field should be `null` if most recent settings will do or needed to solve environment. Occasionally may be dictionary with keys conda platforms.
# aux_run_names: !!set # Field optional. Use to list add'l packages needed to run dummy and Psi4 together that aren't deps of dummy (e.g., postgresql for qcfractal).
# aux_build_names: !!set # Field optional. Use to list add'l packages needed to build Psi4 against dummy that aren't deps of dummy (e.g., mkl-devel for mkl).
# cmake: !!map # Field required. Use to specify CMake variables relevant to this package. Those starting with // aren't usually set. May involve substitutions.
# skip_win: !!bool # Field optional. Use to list packages not adapted for Windows. Perhaps should be in 'use' block?
data:
# arbitrary order -- add to end
# gitlab URL https://gitlab.com/libxc/libxc/-/archive/6.0.0/libxc-6.0.0.tar.gz
# github URL https://github.com/MolSSI-BSE/basis_set_exchange/archive/v0.9.tar.gz
# any field is also allowed a <field>_note so comments are useable.
- project: c
use:
added: "1.0"
required: true
buildable: false
buildtime: true
cms: false
repository: null
cmake: null
conda:
channel: conda-forge
name: c-compiler
constraint: null
cmake:
# {CMAKE_CXX_COMPILER_ID}_{Conda_platform}
GNU_linux-64:
CMAKE_C_COMPILER: "${CONDA_PREFIX}/bin/${HOST}-gcc"
//CMAKE_C_FLAGS: null
Clang_osx-64:
CMAKE_C_COMPILER: "${CONDA_PREFIX}/bin/${HOST}-clang"
//CMAKE_C_FLAGS: null
Clang_osx-arm64:
CMAKE_C_COMPILER: "${CONDA_PREFIX}/bin/${HOST}-clang"
//CMAKE_C_FLAGS: null
MSVC_win-64:
CMAKE_C_COMPILER: "clang-cl"
//CMAKE_C_FLAGS: null
Intel_linux-64:
CMAKE_C_COMPILER: "\"icc;-gnu-prefix=${CONDA_PREFIX}/bin/${HOST}-;--sysroot=${CONDA_PREFIX}/${HOST}/sysroot\""
//CMAKE_C_FLAGS: null
Intel-multiarch_linux-64:
CMAKE_C_COMPILER: "\"icc;-gnu-prefix=${CONDA_PREFIX}/bin/${HOST}-;--sysroot=${CONDA_PREFIX}/${HOST}/sysroot;-msse2;-axCORE-AVX512,CORE-AVX2,AVX\""
//CMAKE_C_FLAGS: null
IntelLLVM_linux-64:
CMAKE_C_COMPILER: "\"${CONDA_PREFIX}/bin/icx;--target=${HOST};--gcc-toolchain=${CONDA_PREFIX};--sysroot=${CONDA_PREFIX}/${HOST}/sysroot\""
//CMAKE_C_FLAGS: null
AppleClang_osx-arm64:
CMAKE_C_COMPILER: "/usr/bin/clang"
//CMAKE_C_FLAGS: null
byo:
//CMAKE_C_COMPILER: null
//CMAKE_C_FLAGS: null
- project: cxx
use:
added: "1.0"
required: true
required_note: "Must support c++17 standard."
buildable: false
buildtime: true
cms: false
repository: null
cmake: null
conda:
channel: conda-forge
name: cxx-compiler
constraint: null
aux_build_names:
- //dpcpp_linux-64
cmake:
# {CMAKE_CXX_COMPILER_ID}_{Conda_platform}
GNU_linux-64:
CMAKE_CXX_COMPILER: "${CONDA_PREFIX}/bin/${HOST}-g++"
//CMAKE_CXX_FLAGS: null
Clang_osx-64:
CMAKE_CXX_COMPILER: "${CONDA_PREFIX}/bin/${HOST}-clang++"
//CMAKE_CXX_FLAGS: null
Clang_osx-arm64:
CMAKE_CXX_COMPILER: "${CONDA_PREFIX}/bin/${HOST}-clang++"
//CMAKE_CXX_FLAGS: null
MSVC_win-64:
CMAKE_CXX_COMPILER: "clang-cl"
//CMAKE_CXX_FLAGS: null
Intel_linux-64:
CMAKE_CXX_COMPILER: "\"icpc;-gnu-prefix=${CONDA_PREFIX}/bin/${HOST}-;--sysroot=${CONDA_PREFIX}/${HOST}/sysroot\""
//CMAKE_CXX_FLAGS: null
Intel-multiarch_linux-64:
ENABLE_XHOST: false
CMAKE_CXX_COMPILER: "\"icpc;-gnu-prefix=${CONDA_PREFIX}/bin/${HOST}-;--sysroot=${CONDA_PREFIX}/${HOST}/sysroot;-msse2;-axCORE-AVX512,CORE-AVX2,AVX\""
//CMAKE_CXX_FLAGS: null
IntelLLVM_linux-64:
CMAKE_CXX_COMPILER: "\"${CONDA_PREFIX}/bin/icpx;--target=${HOST};--gcc-toolchain=${CONDA_PREFIX};--sysroot=${CONDA_PREFIX}/${HOST}/sysroot\""
//CMAKE_CXX_FLAGS: null
AppleClang_osx-arm64:
CMAKE_CXX_COMPILER: "/usr/bin/clang++"
//CMAKE_CXX_FLAGS: null
byo:
//CMAKE_CXX_COMPILER: null
//CMAKE_CXX_FLAGS: null
- project: fortran
use:
added: "1.0"
required: false
required_note: "Required if building Fortran addons from source. Detected if Fortran addons enabled unless psi4_SKIP_ENABLE_Fortran=ON."
buildable: false
buildtime: true
cms: false
repository: null
cmake: null
conda:
channel: conda-forge
name: fortran-compiler
constraint: null
skip_win: true
skip_win_note: "Presently pulls in an old Flang."
cmake:
# {CMAKE_CXX_COMPILER_ID}_{Conda_platform}
GNU_linux-64:
CMAKE_Fortran_COMPILER: "${CONDA_PREFIX}/bin/${HOST}-gfortran"
//CMAKE_Fortran_FLAGS: null
Clang_osx-64:
CMAKE_Fortran_COMPILER: "${CONDA_PREFIX}/bin/${HOST}-gfortran"
//CMAKE_Fortran_FLAGS: null
Clang_osx-arm64:
CMAKE_Fortran_COMPILER: "${CONDA_PREFIX}/bin/${HOST}-gfortran"
//CMAKE_Fortran_FLAGS: null
MSVC_win-64: null
Intel_linux-64:
CMAKE_Fortran_COMPILER: "\"ifort;-gnu-prefix=${CONDA_PREFIX}/bin/${HOST}-;--sysroot=${CONDA_PREFIX}/${HOST}/sysroot\""
LIBC_INTERJECT: "\"-liomp5 -Wl,-Bstatic -lifport -lifcoremt_pic -Wl,-Bdynamic\""
//CMAKE_Fortran_FLAGS: null
Intel-multiarch_linux-64:
CMAKE_Fortran_COMPILER: "\"ifort;-gnu-prefix=${CONDA_PREFIX}/bin/${HOST}-;--sysroot=${CONDA_PREFIX}/${HOST}/sysroot;-msse2;-axCORE-AVX512,CORE-AVX2,AVX\""
LIBC_INTERJECT: "\"-liomp5 -Wl,-Bstatic -lifport -lifcoremt_pic -Wl,-Bdynamic\""
//CMAKE_Fortran_FLAGS: null
IntelLLVM_linux-64:
dummy: dummy
AppleClang_osx-arm64: null
byo:
//CMAKE_Fortran_COMPILER: null
//CMAKE_Fortran_FLAGS: null
- project: python
use:
added: "1.0"
required: true
buildable: false
buildtime: true
cms: false
repository: null
#cmake:
# name:
# constraint: ">=3.8"
# target:
# components:
conda:
channel: conda-forge
name: python
constraint: null
aux_build_names:
- pip
aux_build_names_note:
pip: "Package installer not strictly needed but needs to be tied to this python if used."
cmake:
Python_EXECUTABLE:
unix: ${CONDA_PREFIX}/bin/python
win-64: ${CONDA_PREFIX}/python.exe
#Python_ROOT_DIR: ${CONDA_PREFIX}
#//Python_LIBRARY: null
#//Python_INCLUDE_DIR: null
- project: cmake
use:
added: "1.0"
required: true
buildable: false
buildtime: true
cms: false
repository: null
cmake: null
# constraint: ">=3.19"
conda:
channel: conda-forge
name: cmake
constraint: "<3.30.0"
constraint_note: "On Mac, v3.30 FindPython not finding NumPy includes."
cmake:
-S: <src>
-B: <bld>
CMAKE_PREFIX_PATH: ${CONDA_PREFIX}
//CMAKE_BUILD_TYPE: null
//BUILD_SHARED_LIBS: null
//CMAKE_VERBOSE_MAKEFILE: null
- project: generator
use:
added: "1.0"
required: true
buildable: false
buildtime: true
cms: false
repository: null
cmake: null
conda:
channel: conda-forge
name: ninja
name_note: "Examplar -- other build generators like Unix Makefiles work, too."
constraint: null
cmake:
-G: Ninja
//CMAKE_GENERATOR: Ninja
cmake_note: "The CMake generator can be set in a cache file but then can't be countervened with -G on cmdline."
- project: cfour
use:
added: "1.0"
required: false
buildable: false
buildtime: false
cms: true
repository: null
#cmake:
# name:
# constraint:
# target:
# components:
# xcfour
conda: null
#cmake:
# CMAKE_PROGRAM_PATH: null
- project: chemps2
use:
added: "1.0" # external at 1.1
required: false
required_note: "Allows using CheMPS2 for DMRG."
buildable: true
buildtime: true
cms: true
repository:
host: github
account: SebWouters
name: CheMPS2
commit: d8ac508 # v1.8.9 + 1 # TODO update
#cmake:
# name: CheMPS2
# constraint: 1.8.7
# target: CheMPS2::chemps2
# ENABLE_CheMPS2
conda: null
#cmake:
# ENABLE_CheMPS2: true
# CheMPS2_DIR: ${CONDA_PREFIX}/share/cmake/CheMPS2
# //CMAKE_INSIST_FIND_PACKAGE_CheMPS2: true
# //CMAKE_DISABLE_FIND_PACKAGE_CheMPS2: true
- project: dftd3
use:
added: "1.0"
added_note: "Switched from classic dftd3 exe to py intf of simple-dftd3 (from dftd3-python) at 1.7. Classic tolerated but no longer supported as of 1.9."
required: false
buildable: false
buildtime: false
cms: true
repository:
host: github
account: dftd3
name: simple-dftd3
commit: v0.7.0 # TODO not in psi src
#cmake:
# name:
# constraint: ">=0.6.0"
# target:
# components:
conda:
channel: conda-forge
name: dftd3-python
constraint: ">=1.0"
cmake:
CMAKE_PROGRAM_PATH: ${CONDA_PREFIX}/bin
cmake_note: "Primarily OTF runtime detected. With package present, CMake detection only relevant for CTest."
skip_win: true
skip_win_note: "Older versions available for Windows but not fully functional for v1.9."
- project: dkh
use:
added: "1.0"
added_note: "Extracted to external dependency at v1.1."
required: false
required_note: "Allows using DKH relativistic integrals."
buildable: true
buildtime: true
cms: true
repository:
host: github
account: psi4
name: dkh
commit: 3ba0128
# commit: v1.2
#cmake:
# name: dkh
# constraint: ">=1.2"
# target: dkh::dkh
# enable: ENABLE_dkh
conda:
channel: conda-forge
name: dkh
constraint: null
cmake:
ENABLE_dkh: true
dkh_DIR:
unix: ${CONDA_PREFIX}/share/cmake/dkh
win-64: ${CONDA_PREFIX}/Library/share/cmake/dkh
//CMAKE_INSIST_FIND_PACKAGE_dkh: true
//CMAKE_DISABLE_FIND_PACKAGE_dkh: true
- project: erd
use:
added: "1.0" # external at 1.1
deprecated: 1.2
deprecated_note: "Removed interface at 1.10."
repository: null
cmake: null
conda: null
# TODO update now pygdma merged
- project: gdma
use:
added: "1.0" # external at 1.1
added_note: "Switched to Py intf through pygdma at 1.9."
required: false
required_note: "Allows using Stone's GDMA multipole code."
buildable: true
buildtime: false
cms: true
repository:
host: github
account: psi4
name: gdma
commit: 9d607d7 # v2.2.6-2-g9d607d7
#cmake:
# name: gdma
# constraint: 2.2.6
# target: gdma::gdma
# ENABLE_gdma
conda:
channel: conda-forge
name: pygdma
constraint: null
cmake:
ENABLE_gdma: true
gdma_DIR:
unix: ${CONDA_PREFIX}/share/cmake/gdma
win-64: ${CONDA_PREFIX}/Library/share/cmake/gdma
//CMAKE_INSIST_FIND_PACKAGE_gdma: true
//CMAKE_DISABLE_FIND_PACKAGE_gdma: true
cmake_note: "Primarily OTF runtime detected. With package present, CMake enabling only relevant for CTest."
- project: lapack
use:
added: "1.0"
required: true
buildable: false
buildtime: true
cms: false
repository: null
cmake: null
conda:
channel: conda-forge
name: libblas
name_note: "Examplar -- other blas/lapack implementations like OpenBLAS and netlib work, too, but are much less tested."
constraint:
linux-64: "=*=*mkl"
osx-64: "=*=*mkl"
osx-arm64: "=*=*accelerate"
win-64: "=*=*mkl"
aux_build_names:
- blas-devel
aux_build_names_note:
"openblas=*=openmp*": "For the case of linux-64 and OpenBLAS, the openmp variant needs to be specified."
cmake:
# {libblas}_{Conda_platform}
accelerate:
LAPACK_LIBRARIES: ${CONDA_PREFIX}/lib/libblas${SHLIB_EXT}
mkl:
LAPACK_LIBRARIES: ${CONDA_PREFIX}/lib/libmkl_rt${SHLIB_EXT}
LAPACK_INCLUDE_DIRS: ${CONDA_PREFIX}/include
mkl_win-64:
LAPACK_LIBRARIES: ${CONDA_PREFIX}/Library/lib/mkl_rt.lib
openblas:
LAPACK_LIBRARIES: ${CONDA_PREFIX}/lib/libopenblas${SHLIB_EXT}
blis:
LAPACK_LIBRARIES: ${CONDA_PREFIX}/lib/libblis${SHLIB_EXT}
# gives "undefined symbol: dggev_" at the moment
netlib:
LAPACK_LIBRARIES: ${CONDA_PREFIX}/lib/liblapack${SHLIB_EXT};${CONDA_PREFIX}/lib/libblas${SHLIB_EXT}
byo:
//LAPACK_LIBRARIES: null
//LAPACK_INCLUDE_DIRS: null
- project: libint
use:
added: "1.0"
added_note: "Switched from Libint1 to C++11 intf of Libint2 at 1.4. Can use upstream Libint2 v2.8.0 at 1.9."
required: true
buildable: true
buildtime: true
cms: true
repository:
host: github
account: evaleev
name: libint
commit: v2.8.1
#cmake:
# name: Libint2
# constraint:
# target: Libint2::cxx
# components:
# - gss
# - CXX_ho
# - impure_sh
# - "eri_c4_d0_l${MAX_AM_ERI}"
# - eri_c4_d1_l2
# - eri_c4_d2_l2
# - eri_c3_d0_l4
# - eri_c3_d1_l3
# - eri_c3_d2_l3
# - eri_c2_d0_l4
# - eri_c2_d1_l3
# - eri_c2_d2_l3
# - onebody_d0_l4
# - onebody_d1_l3
# - onebody_d2_l3
conda:
channel: conda-forge
name: libint
name_note: "On the psi4 channel, libint/libint2 were used c.2021-23 to distinguish v1/v2. c-f always used libint as the package name. Starting with the v2.8 reunification with upstream, the supplementary 'bigAM' packages published on the psi4 channel will use the name libint for consistency with c-f."
constraint: null
constraint_note: "v2.8.0 provides rt-switchable ordering (src) and derivative integrals (build)."
aux_build_names:
- //psi4::libint
- libboost-headers
- eigen
aux_build_names_note:
"//psi4::libint": "Optionally for linux-64, an AM=7 build is available here."
cmake:
BOOST_ROOT:
unix: ${CONDA_PREFIX}
win-64: ${CONDA_PREFIX}/Library
Eigen3_ROOT:
unix: ${CONDA_PREFIX}
win-64: ${CONDA_PREFIX}/Library
Libint2_DIR:
unix: ${CONDA_PREFIX}/lib/cmake/libint2
win-64: ${CONDA_PREFIX}/Library/lib/cmake/libint2
//MAX_AM_ERI: 5
//CMAKE_INSIST_FIND_PACKAGE_Libint2: true
//CMAKE_DISABLE_FIND_PACKAGE_Libint2: true
- project: libefp
use:
added: "1.0" # external at 1.1
added_note: "Switched to Py intf through pylibefp at 1.3."
required: false
required_note: "Allows using LIBEFP and PylibEFP for EFP-modeled fragments."
buildable: true
buildtime: false
cms: true
repository:
host: github
account: loriab
name: pylibefp
commit: v0.6.2 # libefp itself 15cd7ce = v1.5.0 + 10
#cmake:
# name: pylibefp
# constraint: ">=0.6.2"
# target: pylibefp::core
# components: shallow
# ENABLE_libefp
conda:
channel: conda-forge
name: pylibefp
name_note: "0.6.2 provides windows arch"
constraint: null
cmake:
ENABLE_libefp: true
libefp_DIR:
unix: ${CONDA_PREFIX}/share/cmake/libefp
win-64: ${CONDA_PREFIX}/Library/share/cmake/libefp
//CMAKE_INSIST_FIND_PACKAGE_pylibefp: true
//CMAKE_DISABLE_FIND_PACKAGE_pylibefp: true
cmake_note: "Primarily OTF runtime detected. With package present, CMake enabling only relevant for CTest and for managing fragment files."
- project: mrcc
use:
added: "1.0"
required: false
buildable: false
buildtime: false
cms: true
repository: null
#cmake:
# name:
# constraint:
# target:
# components:
conda: null
#cmake:
# CMAKE_PROGRAM_PATH: null
- project: openmp
use:
added: "1.0"
required: true
required_note: "OpenMP threading can be turned off, but it's rare and counterproductive to do so, not to mention untested."
buildable: false
buildtime: true
cms: false
repository: null
#cmake:
# name:
# constraint:
# target:
# components:
conda:
channel: conda-forge
name:
linux-64: llvm-openmp
osx-64: llvm-openmp
osx-arm64: llvm-openmp
win-64: intel-openmp
constraint: null
cmake:
ENABLE_OPENMP: true
OpenMP_LIBRARY_DIRS: ${CONDA_PREFIX}/lib
- project: pcmsolver
use:
added: "1.0" # external at 1.1
required: false
required_note: "Allows using PCMSolver library."
buildable: true
buildtime: true
cms: true
repository:
host: github
account: loriab
name: pcmsolver
commit: v123_plus_ming
#cmake:
# name: PCMSolver
# constraint: "1.2.3"
# target: PCMSolver::pcm
# ENABLE_PCMSolver
conda:
channel: conda-forge
name: pcmsolver
constraint: null
aux_build_names:
- zlib
cmake:
ENABLE_PCMSolver: true
PCMSolver_DIR:
unix: ${CONDA_PREFIX}/share/cmake/PCMSolver
win-64: ${CONDA_PREFIX}/Library/share/cmake/PCMSolver
//CMAKE_INSIST_FIND_PACKAGE_PCMSolver: true
//CMAKE_DISABLE_FIND_PACKAGE_PCMSolver: true
- project: v2rdm_casscf
use:
added: "1.0"
required: false
required_note: "Allows using V2RDM_CASSCF plugin. Requires Fortran."
buildable: true
buildtime: false
cms: true
repository:
host: github
account: loriab
name: v2rdm_casscf
commit: aa7d6a1
# cmake:
# ENABLE_v2rdm_casscf
# v2rdm_casscf::v2rdm_casscf
# CMAKE_INSIST_FIND_PACKAGE_v2rdm_casscf
conda: null
- project: doxygen
use:
added: "1.0"
required: false
buildable: false
buildtime: true
cms: false
docs_required: false
repository: null
#cmake:
# name: Doxygen
# constraint: null
# target: Doxygen::doxygen
# components: null
# enables_target: doxyman
conda:
channel: conda-forge
name: doxygen
constraint: null
cmake:
CMAKE_PROGRAM_PATH: ${CONDA_PREFIX}/bin
- project: python-graphviz
use:
added: "1.0"
required: false
buildable: false
buildtime: true
cms: false
docs_required: true
repository: null
#cmake:
# name:
# constraint:
# target:
# components:
conda:
channel: conda-forge
name: python-graphviz
constraint: null
cmake: null
cmake_note: "Primarily OTF runtime detected."
- project: sphinx
use:
added: "1.0"
required: false
buildable: false
buildtime: true
cms: false
docs_required: true
repository: null
#cmake:
# name:
# constraint: ">=3.5"
# target:
# components:
conda:
channel: conda-forge
name: sphinx
constraint: null
aux_build_names:
- sphinx-automodapi
- sphinx-autodoc-typehints
- sphinx-tabs
- autodoc-pydantic=1
- qcportal
aux_build_names_note:
qcportal: "Required for docs to resolve objects in pydantic classes."
cmake:
SPHINX_ROOT: ${CONDA_PREFIX}
//SPHINXMAN_STRICT: OFF
- project: sphinx-psi-theme
use:
added: "1.0"
required: false
buildable: false
buildtime: true
cms: false
docs_required: true
docs_required_note: "Avoidable by specifying SPHINX_THEME=<alternative_theme>."
repository: null
#cmake:
# name:
# constraint:
# target:
# components:
conda:
channel: psi4
name: sphinx-psi-theme
constraint: null
cmake:
SPHINX_THEME: sphinx_psi_theme
cmake_note: "Primarily OTF runtime detected."
- project: gcp
use:
added: 1.1
added_note: "Switched from classic gcp exe to mctc-gcp exe (from gcp-correction) at 1.7. Classic tolerated but no longer supported as of 1.9. A few functionals require mctc."
required: false
buildable: false
buildtime: false
cms: true
repository:
host: github
account: grimme-lab
name: gcp
commit: v2.3.1
#cmake:
# name:
# constraint: ">=2.3.1"
# target:
# components:
conda:
channel: conda-forge
name: gcp-correction
constraint: null
cmake:
CMAKE_PROGRAM_PATH: ${CONDA_PREFIX}/bin
cmake_note: "Primarily OTF runtime detected. With package present, CMake detection only relevant for CTest."
- project: pybind11
use:
added: 1.1
added_note: "Role previously served by boost-python."
required: true
buildable: true
buildtime: true
cms: false
repository:
host: github
account: pybind
name: pybind11
commit: v2.13.1
#cmake:
# name: pybind11 # detect Python before pybind11
# constraint: 2.10.1
# target:
conda:
channel: conda-forge
name: pybind11
constraint: null
constraint_note: "Numpy v2 needs >=2.12. For docs, '>=2.10.*,<2.12.0' has adv; search FixedSize."
cmake:
pybind11_DIR:
unix: ${CONDA_PREFIX}/share/cmake/pybind11
win-64: ${CONDA_PREFIX}/Library/share/cmake/pybind11
//CMAKE_INSIST_FIND_PACKAGE_pybind11: true
//CMAKE_DISABLE_FIND_PACKAGE_pybind11: true
- project: pytest
use:
added: 1.1
required: false
required_note: "Required for `psi4 --test` or `psi4.test()` ."
buildable: false
buildtime: false
cms: false
test_required: true
# cmake:
# constraint: ">=7.0.1"
conda:
channel: conda-forge
name: pytest
constraint: "<8"
aux_run_names:
- pytest-xdist
aux_run_names_note:
pytest-xdist: "Parallel runner not strictly needed but very handy."
cmake: null
cmake_note: "Primarily OTF runtime detected."
- project: nbsphinx
use:
added: 1.1
required: false
buildable: false
buildtime: true
cms: false
docs_required: false
docs_required_note: "Allows including the PsiAPI tutorial in the docs."
repository: false
#cmake:
# name:
# constraint:
# target:
# components:
conda:
channel: conda-forge
name: nbsphinx
constraint: null
aux_build_names:
- ipykernel
cmake: null
cmake_note: "Primarily OTF runtime detected."
- project: numpy
use:
added: 1.1
required: true
buildable: false
buildtime_note: "buildtime for cmake checks; otherwise, runtime."
buildtime: true
cms: false
repository: null
cmake: null
conda:
channel: conda-forge
name: numpy
constraint: null
cmake: null
- project: simint
use:
added: 1.1
required: false
required_note: "Allows using use of SIMINT two-electron integral library."
buildable: true
buildtime: true
cms: true
repository:
host: url
url: http:https://www.bennyp.org/research/simint/download/simint-v0.7.tar.bz2
#cmake:
# name: simint
# constraint: 0.7
# target: simint::simint
# ENABLE_simint
components:
- "am${MAX_AM_ERI}"
- der0
conda: null
#cmake:
# ENABLE_simint: true
# simint_DIR: ${CONDA_PREFIX}/share/cmake/simint
# //SIMINT_VECTOR: null
# //CMAKE_INSIST_FIND_PACKAGE_simint: true
# //CMAKE_DISABLE_FIND_PACKAGE_simint: true
- project: ambit
use:
added: 1.2 # ambit appears in repo by 1.0, but the table in v1.4 paper says v1.2
required: false
required_note: "Allow using the ambit tensor library."
buildable: true
buildtime: true
cms: true
repository:
host: github
account: jturney
name: ambit
commit: v0.7.1
#cmake:
# name:
# constraint: 0.6
# target: ambit::ambit
# components:
# ENABLE_ambit
conda:
channel: conda-forge
name: ambit
constraint: null
skip_win: true
cmake:
ENABLE_ambit: true
ambit_DIR:
unix: ${CONDA_PREFIX}/share/cmake/ambit
win-64: ${CONDA_PREFIX}/Library/share/cmake/ambit
//CMAKE_INSIST_FIND_PACKAGE_ambit: true
//CMAKE_DISABLE_FIND_PACKAGE_ambit: true
- project: gau2grid
use:
added: 1.2
required: true
buildable: true
buildtime: true
cms: true
repository:
host: github
account: dgasmith
name: gau2grid
commit: v2.0.7
#cmake:
# name: gau2grid
# constraint: ">=2.0.7"
# target: gau2grid::gg
conda:
channel: conda-forge
name: gau2grid
constraint: null
cmake:
gau2grid_DIR:
unix: ${CONDA_PREFIX}/share/cmake/gau2grid
win-64: ${CONDA_PREFIX}/Library/share/cmake/gau2grid
//CMAKE_INSIST_FIND_PACKAGE_gau2grid: true
//CMAKE_DISABLE_FIND_PACKAGE_gau2grid: true
- project: memory_profiler
use:
added: 1.2
required: false
required_note: optional for extra tests
buildable: false
buildtime: false
cms: false
test_required: false
repository: null
cmake: null
conda:
channel: conda-forge
name: memory_profiler
constraint: null
cmake: null
cmake_note: "Primarily OTF runtime detected."
skip_win: true
- project: libxc
use:
added: 1.2
required: true
buildable: true
buildtime: true
cms: true
repository:
host: gitlab
account: libxc
name: libxc
commit: 6.2.2
#cmake:
# name: Libxc
# constraint: 6.1.0
# constraint_note: "v6.1.0 required for HYB_MGGA_XC_R2SCAN0, etc."
# target: Libxc::xc
components:
- C
conda:
channel: conda-forge
name: libxc-c
constraint: null
cmake:
Libxc_DIR:
unix: ${CONDA_PREFIX}/lib/cmake/Libxc
win-64: ${CONDA_PREFIX}/Library/lib/cmake/Libxc
//CMAKE_INSIST_FIND_PACKAGE_Libxc: true
//CMAKE_DISABLE_FIND_PACKAGE_Libxc: true
- project: openfermionpsi4
use:
added: 1.3
required: false
buildable: false
buildtime: false
cms: true
repository:
host: github
account: quantumlib
name: OpenFermion-Psi4
commit: v0.5
#cmake:
# name:
# constraint:
# target:
# components:
conda:
channel: conda-forge
name: openfermionpsi4
constraint: null
skip_win: true
aux_run_names:
- openfermion=1
- pydantic=1
aux_run_names_note:
"openfermion=1": "Shouldn't need to specify but do for the pydantic transition."
cmake: null
cmake_note: "Primarily OTF runtime detected."
- project: qcelemental
use:
added: 1.3
required: true
buildable: true