1+ # Changelog
12
23
3- Changelog
4- =========
5-
6-
7- Version 2.1.0
8- -------------
4+ ## Version 2.1.0
95
106Released on 2021-05-27.
117
@@ -15,26 +11,23 @@ Released on 2021-05-27.
1511 (` radial_grid_lmg_bse ` ).
1612
1713
18- Version 2.0.2
19- -------------
14+ ## Version 2.0.2
2015
2116Released on 2021-05-23.
2217
2318- Better error message for invalid inputs to angular_grid.
2419- Improve package metadata.
2520
2621
27- Version 2.0.1
28- -------------
22+ ## Version 2.0.1
2923
3024Released on 2021-01-04.
3125
3226- Test and build also for Python 3.9.
3327- Export also __ version__ .
3428
3529
36- Version 2.0.0
37- -------------
30+ ## Version 2.0.0
3831
3932Released on 2021-01-03.
4033
@@ -55,25 +48,22 @@ The API changed for easier maintenance and simpler use:
5548 < https://github.com/dftlibs/numgrid/issues/43 > `__ ).
5649
5750
58- Version 1.1.2
59- -------------
51+ ## Version 1.1.2
6052
6153Released on 2020-08-14.
6254
6355- Unpin version dependencies for Numpy and CFFI.
6456
6557
66- Version 1.1.1
67- -------------
58+ ## Version 1.1.1
6859
6960Released on 2020-04-09.
7061
7162- Build warning removed.
7263- Add .zenodo.json.
7364
7465
75- Version 1.1.0
76- -------------
66+ ## Version 1.1.0
7767
7868Released on 2019-05-03.
7969
@@ -84,14 +74,12 @@ Released on 2019-05-03.
8474 (this uses https://github.com/MolSSI-BSE/basis_set_exchange ).
8575
8676
87- Version 1.0.2
88- -------------
77+ ## Version 1.0.2
8978
9079Released on 2018-10-24.
9180
9281
93- Grid memory management is now client-side
94- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
82+ ### Grid memory management is now client-side
9583
9684This was done to simplify memory management and avoid memory leaks and
9785strange effects. The client can now query the number of grid points
@@ -100,29 +88,25 @@ is not a problem in practice. For the Python interface this is not a
10088problem at all since it takes care of that.
10189
10290
103- Compute one center at a time
104- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
91+ ### Compute one center at a time
10592
10693Motivation was to simplify code and to make it possible to pre-compute a
10794grid for a certain atom/basis type. This also means that the code can be
10895optimized and parallelized on the client side.
10996
11097
111- Full basis set does not need to be provided
112- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
98+ ### Full basis set does not need to be provided
11399
114100Great simplification. All that is needed now is the steepest exponent
115101and a set of smallest exponents for each angular momentum.
116102
117103
118- Separate arrays for x, y, z, and weights
119- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
104+ ### Separate arrays for x, y, z, and weights
120105
121106They can be recombined on the client side but it makes it easier to
122107understand how the grid information is stored in memory.
123108
124109
125- Version 0.5.0
126- -------------
110+ ## Version 0.5.0
127111
128112Released on 2016-12-26.
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