-
Notifications
You must be signed in to change notification settings - Fork 47
/
CHANGELOG
301 lines (251 loc) · 7.38 KB
/
CHANGELOG
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
v0.10
--------------------
* Python 3.12 compatibility
* Fixes Molpro reader
* Fixes varous references and docs
* Added basis sets:
* protonic basis sets by Yu, Pavosevic and Hammes-Schiffer
* even-tempered 8s8p8d protonic basis
v0.9
--------------------
* AutoAux (ability to dynamically generate auxiliary basis set)
* Formats
* FHI-aims
* MolCAS RICDLib format (reader & writer)
* Gaussian system library format
* MolPro
* Added basis sets
* 6-31G* and 6-311G** RIFIT
* More HGBS
* Jensen ccX
* (A)TZP-ZORA
* demon2k dzvp-gga
* Koga unpolarized basis sets
v0.8.13
--------------------
* Fix for molcas writer (issue #104)
* Ability to extend dunning augmentation (d-aug, t-aug, etc)
* Ability to create truhlar 'calendar' basis sets
* More fixes for validation
* Add v1 basis sets
* cc-pV5Z-F12
* cc-pV{D,T,Q,5}Z-rev2
* (aug-)cc-pwCV{D,T,Q,5}Z-RIFIT
* (A)HGBS
* SAP
* Fix "pages" entry in bibtex (issue #114)
* Fix psi4 output for L >= 7
v0.8.12
--------------------
* Better dectection of duplicate shells within general contractions
* Adds RIS output for references
* Add v0 basis sets
* Roos augmented ANO DZ/TZ
* Dunning F12 RIFIT
* Add v1 basis sets
* Jensen (aug-)pcH
* ANO-R (including ANO-R{0,1,2,3})
* ANO-RCC-{MB,VDZ,VDZP,VTZ,VTZP,VQZP} from Molcas
* Fixes Sm p-shell in cc-pwCVQZ-DK3 (creates v2)
* Major refactor of readers/writers
* Adds lots of testing/validation to readers
* Moves readers out of curation.
* Renames output converters to writers
* Adds additional validation to data via schema and the
validator module
* Adds functionality for converting between basis set formats
v0.8.11
--------------------
* Adds PQS output converter
* Adds Endnote reference converter
* Adds v1 basis sets
* Zorilla SBO4-SZ-3G and SBO4-DZ(d)-3G
* DFO of Porezag/Pederson
* ANO-DK3
v0.8.10
--------------------
* Adds output converters
* Orca
* BDF
* AcesII
* Fixes issue in turbomole output (AM ordering)
* Fixes issue in gaussian output (missing blank line)
* Adds v0 basis sets
* Dunning PP fitting
* aug-cc-pwCVXZ-PP (X=D,T,Q,5)
* (aug)-cc-pwCVXZ-RIFIT (X=D,T,Q,5)
* Dunning OPTRI (including F12 and PP)
* Adds v1 basis sets
* x2c-SV(P)all-s, x2c-SVPall-s,
x2c-TZVPall-s, x2c-TZVPPall-s
* Dunning X2C/DK3
* jgauss basis sets from cfour
v0.8.9
--------------------
* Adds QChem output converter
* Adds v0 basis sets
* Partridge Uncontracted 1,2,3,4
* NASA Ames cc-*
* Dunning SV/DZ/TZ (including polarization/diffuse/rydberg)
* Binning 641 and 962 (including polarization/diffuse)
* Dunning 'seg-opt'
* Wachters+f
* aug-mcc family
* Adds v1 basis sets
* Sapporo family (deprecated, pre-2012 sets)
v0.8.8
--------------------
* Fixes bug in psi4 & qcschema output, where basis sets
were always 'cartesian'
* Adds v1 basis sets
* Sapporo family
* ORP
* acvXz-J family
v0.8.7
--------------------
* Adds v0 basis sets
* Sadlej family
* doubly-augmented Dunning (d-aug)
* Sadlej v1 (fixes some errors)
* Adds CP2K output converter
* More consistent transformations of basis set names
* Updates description/notes for basis sets
* LANL
* lehtola_emd
* jensen
* jorge
* Ranasinghe/Petersson
v0.8.6
--------------------
* Adds v0 basis sets
* "Ahlrichs" basis sets (PVDZ, TZV, VDZ, VTZ)
* Blaudeau basis sets for K,Ca
* J-coupling basis sets of Sauer (aug-cc-pVTZ-J, pople)
* Misc dunning
* aug-cc-pv7z, pv-6z, pv-7z
* cc-pv8z, cc-pv9z
* aug-pv7z
* cc-p(C)V{DTQ}-F12
* Dyall relativistic basis sets cc-pV{DTQ5}Z(*/sf/*)
* cc-pwCV{T,Q,5}-DK
* STO-3G*
* nlo-v, nmr-dkh, and pt-mdzp of Paschoal
* Cologne DKH2 of Dolg
* Small fix to dalton output converter
v0.8.5
--------------------
* Adds v0 basis sets
* Stuttgart family
* WTBS
* Better sorting of shells
* Better "optimize general contractions"
v0.8.4
--------------------
* Adds converters
* Molcas
* QCSchema
* Fixes bug in GAMESS-UK converter with SP shells
* Adds v1 of {2,3,4,5,6,7}ZaPa-NR(-CV)
* Adds v0 of NASA AMES ANO basis sets
* Adds revision dates for basis sets
* Add original BSE contributors and dates to notes files
v0.8.3
--------------------
* Adds converters
* GAMESS UK
* deMon2K
* xTron
v0.8.2
--------------------
* Adds data from old BSE:
* Adds rest of LANL (LANL08, LANL2TZ, LANL2DZDP)
v0.8.1
--------------------
* Adds dalton output format
v0.7.0
--------------------
* Fixes bug in make_general when shell contains duplicate exponents (#59)
* Remove harmonic_type in favor of function_type
* Remove cartesian/spherical from s and p orbitals
* Fixes issue with sorting of basis sets
* Adds data from old BSE:
* Basic cc-pwCVXZ
* Basic (aug)-cc-pCVXZ
* Basic dunning DK
* CCJ basis sets
* EMD basis sets of Lehtola
* Rest of Jensen basis sets
* ahlrichs variations: dhf and x2c
* (aug)-cc-pCVXZ-DK
* cc-pwCVXZ-DK3
* Adds updated v1 data:
* Jorge basis sets
v0.6.9
--------------------
* Fix metadata error with modified LANL2DZ
v0.6.8
--------------------
* Fixes windows compatibility
* Fixes filenames with asterisks
* Consistent use of utf-8 encoding
* Adds modified LANL2DZ of Couty-Hall
v0.6.7
--------------------
* Performance improvements
* Remove erroneous printing
* Fix bug in bsedebug converter
v0.6.6
--------------------
* Adds MIDIX/MIDI! from Truhlar et al
* BSE version, and v1 with Li from thompson2001a
* Adds ANO-VT and FANO basis sets of Claudino and Bartlett
* Added citations for the BSE project
* Added cfour and bsedebug outputs
* Sorting and unintuitive output from make_general is fixed
v0.6.5
--------------------
* Major internal data reorganization
* Will affect you if you use JSON basis set format
* Adds more metadata (aliases, flags) for future use
* Testing is cleaned up a bit
* Added more basis set
* Rest of v0 for 6-311G family
* Rest of v1 for 6-31G family
* Friendlier error messages
* Enforce python3 when installing via pip
* Also adds better error message when trying to run with python2
v0.6.4
--------------------
* New basis sets from BSE
* IGLO-II and IGLO-III
* ANO-RCC (and updated version from OpenMolcas)
* UGBS
* Rest of Jorge family
* Papajak/Truhlar 'calendar' basis sets
* v0 of Ahlrichs def2
* v0 of Jensen (including (aug)-pc and (aug)-pcS)
* Reorganizes dunning data files
* (aug)-cc-pV(X+d)Z now applies to all elements defined by (aug)-cc-pVXZ
* Adds Molpro output converter
v0.6.3
--------------------
* Removes duplicate and unused data
* Duplicate data def2-SVPD-RIFIT
* Unused data in CRENBL, 3-21G, 6-21G, 6-31G
* Adds tests for the above
* Better handling of pruning basis sets
* Bundles include all versions
* Added dftxfit and dftcfit roles
* Add dgauss basis sets from BSE
v0.6.2
--------------------
* Adds functions for detecting if notes exist
* Description of pople basis sets corrected
* Move notes for STO and pople from old BSE
v0.6.1
--------------------
* Adds more flexible system for handling different function types
* Fixes function types in pople basis sets
v0.6.0
--------------------
Initial public beta release