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Commits on Jun 2, 2023

• Add code for generating s3o4d data

  Show description for f5de0ed
  

  dpfau

  authored and

  saran-t

  committed
  f5de0ed

• Silence some pytype errors.

  Show description for 9176a9f
  

  rchen152

  authored and

  saran-t

  committed
  9176a9f

• pytype fix

  Show description for fb1d757
  

  alvarosg

  authored and

  saran-t

  committed
  fb1d757

• Remove references to deprecated jax.ShapedArray

  Show description for f905943
  

  Jake VanderPlas

  authored and

  saran-t

  committed
  f905943

• Replace references to deprecated jax.curry function.

  Show description for 9d01171
  

  Jake VanderPlas

  authored and

  saran-t

  committed
  9d01171

• Fix pytype failures related to teaching pytype about NumPy scalar types.

  Show description for 82a3474
  

  hawkinsp

  authored and

  saran-t

  committed
  82a3474

• Internal change

  Show description for e2d2154
  

  katre

  authored and

  saran-t

  committed
  e2d2154

• Replaces references to jax.numpy.DeviceArray with jax.Array.

  Show description for d988ff1
  

  hawkinsp

  authored and

  saran-t

  committed
  d988ff1

• Silence some pytype errors.

  Show description for 0824c28
  

  rchen152

  authored and

  saran-t

  committed
  0824c28

• Suppress some pytype errors related to jnp.DeviceArray == jax.Array.

  Show description for 784f675
  

  hawkinsp

  authored and

  saran-t

  committed
  784f675

• Fix or ignore some pytype errors related to jnp.ndarray == jax.Array.

  Show description for 6f0ddef
  

  hawkinsp

  authored and

  saran-t

  committed
  6f0ddef

• Fix or ignore some pytype errors related to jnp.ndarray == jax.Array.

  Show description for c051e6a
  

  hawkinsp

  authored and

  saran-t

  committed
  c051e6a

• [JAX] Remove obsolete unit type declarations in jax.core.

  Show description for 797ea3c
  

  hawkinsp

  authored and

  saran-t

  committed
  797ea3c

Commits on Jan 31, 2023

• Update DM21 pinned requirements and bazel config for compiling functional to C++.

  Show description for cb555c2
  

  jsspencer

  authored and

  diegolascasas

  committed
  cb555c2

• [NumPy] Remove references to deprecated NumPy type aliases.

  Show description for c7e2ef2
  

  hawkinsp

  authored and

  diegolascasas

  committed
  c7e2ef2

• Silence some pytype errors.

  Show description for 3c1aa70
  

  rchen152

  authored and

  diegolascasas

  committed
  3c1aa70

• [NumPy] Remove references to deprecated NumPy type aliases.

  Show description for 4caaad8
  

  hawkinsp

  authored and

  diegolascasas

  committed
  4caaad8

• Silence some pytype errors.

  Show description for ea77295
  

  rchen152

  authored and

  diegolascasas

  committed
  ea77295

• Update bazel configuration and dependencies for DM21

  Show description for e1e065d
  

  jsspencer

  authored and

  diegolascasas

  committed
  e1e065d

Commits on Oct 24, 2022

• Fixing bug in open source implementation of OGB-LSC/PCQ.

  Show description for a318c69
  

  alvarosg

  authored and

  diegolascasas

  committed
  a318c69

Commits on Oct 12, 2022

• Set small_rho_cutoff in DM21 tests to match pyscf 2.0 behaviour.

  Show description for a748a7c
  

  jsspencer

  authored and

  diegolascasas

  committed
  a748a7c

• Lift restriction on h5py now pyscf 2 is widely available.

  Show description for a8dab39
  

  jsspencer

  authored and

  diegolascasas

  committed
  a8dab39

• Return exc, vxc as float64 arrays.

  Show description for affa162
  

  jsspencer

  authored and

  diegolascasas

  committed
  affa162

• Add unused omega argument to NeuralNumint.eval_xc to match pyscf interface

  Show description for 789bc38
  

  jsspencer

  authored and

  diegolascasas

  committed
  789bc38

• Replace jnp.DeviceArray with the new public type jax.Array.

  Show description for da0f2de
  

  yashk2810

  authored and

  diegolascasas

  committed
  da0f2de

• Make this code compatible with Python 3.10.

  Show description for 58fb45d
  

  yilei

  authored and

  diegolascasas

  committed
  58fb45d

• Make this code compatible with Python 3.10.

  Show description for 3af71dd
  

  yilei

  authored and

  diegolascasas

  committed
  3af71dd

• fix side effects baseline test flakiness due to corner case

  Show description for 586a1c5
  

  vkrakovna

  authored and

  diegolascasas

  committed
  586a1c5

Commits on Jul 24, 2022

• Use jax.tree_util.tree_map in place of deprecated tree_multimap.

  Show description for 6fcb842
  

  Jake VanderPlas

  authored and

  saran-t

  committed
  6fcb842

• Use jax.tree_util.tree_map in place of deprecated tree_multimap.

  Show description for 956c4b5
  

  Jake VanderPlas

  authored and

  saran-t

  committed
  956c4b5

Commits on May 26, 2022

• Update enformer-training.ipynb to show how to restore from checkpoint.

  Show description for 11c2ab5
  

  Kyle Taylor

  authored and

  alimuldal

  committed
  11c2ab5

• Minor changes to match trained SOTA model.

  Show description for 57456a0
  

  Kyle Taylor

  authored and

  alimuldal

  committed
  57456a0

• Remove dependency on kernel-pruner.

  Show description for d436681
  

  saran-t

  authored and

  alimuldal

  committed
  d436681

• Remove conda install instructions for DM21

  Show description for a97d8b1
  

  jsspencer

  authored and

  alimuldal

  committed
  a97d8b1

• Remove unused comments related to Python 2 compatibility.

  Show description for f4916da
  

  yilei

  authored and

  alimuldal

  committed
  f4916da

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