Merge pull request #297 from sunqm/master

bump to version 1.6.1
pyscf · Mar 16, 2019 · 8ea26f6 · 8ea26f6
2 parents 0932f9f + 17c9344
commit 8ea26f6
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diff --git a/CHANGELOG b/CHANGELOG
@@ -1,3 +1,36 @@
+PySCF 1.6.1 (2019-03-15)
+------------------------
+* Added
+  - k-point orbitals to gamma-point orbitals transformation function k2gamma
+  - Wigner D-matrix and d-matrix
+  - The interface geometric_solver to geometry optimization library geomeTRIC
+  - k-CCSD(T) for PBC k-point sampled systems
+  - AO basis truncation shortcut "@?s?p?d"
+  - Function in basis parser to restore general basis contraction from NWChem
+    optimized format
+  - inertia_moment function in Mole object
+  - keyword resolution in CHGCAR writer
+* Improved
+  - Geometry optimization module (GeometryOptimizer class, output format etc.)
+  - SCF Gradients class. A hook "extra_force" was added.
+  - MRLCC2 interface
+  - Import gradients, properties, solvent, and all post-SCF/extended methods in SCF class
+  - DFT-D3 interface
+  - Pople basis parser (supporting e.g. 6311++g(2d,p)).
+  - Normalizing SCF initial guess in PBC (to the right number of electrons/cell)
+  - mesh estimation for inf-vacuum
+  - Tuned threshold in point group symmetry detection functions
+* Bugfix
+  - Solvent object initialization in SCF scanner function
+  - GHF get_jk function
+  - QM/MM object initialization in SCF scanner function
+  - Missing virtual orbitals in MCSCF project_init_guess function
+  - MINAO basis data
+  - Analytical Fourier transform zero elements when basis functions do not overlap
+  - make_rdm1 function in state_average mcscf wrapper
+  - IAO orthogonalization
+
+
 PySCF 1.6 (2018-12-31)
 ----------------------
 * Added

diff --git a/NOTICE b/NOTICE
@@ -40,6 +40,7 @@ Jason Yu (Caltech)
 Shining Sun (Caltech)
 Alec White (Caltech)
 Bryan Lau (University of Chicago)
+Matthew R. Hermes (University of Minnesota)
 
 Developers who contribute debug/test code which are removed or not included in
 the source code

diff --git a/README.md b/README.md
@@ -8,7 +8,7 @@ Python-based Simulations of Chemistry Framework
 
 2018-12-31
 
-* [Stable release 1.6.0](https://github.com/pyscf/pyscf/releases/tag/v1.6.0)
+* [Stable release 1.6.1](https://github.com/pyscf/pyscf/releases/tag/v1.6.1)
 * [1.7 alpha](https://github.com/pyscf/pyscf/tree/dev)
 * [Changelog](../master/CHANGELOG)
 * [Documentation](http://www.pyscf.org)

diff --git a/pyscf/__init__.py b/pyscf/__init__.py
@@ -35,7 +35,7 @@
 
 '''
 
-__version__ = '1.6'
+__version__ = '1.6.1'
 
 import os
 import sys

diff --git a/pyscf/cc/ccsd.py b/pyscf/cc/ccsd.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/cc/gccsd.py b/pyscf/cc/gccsd.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/cc/uccsd.py b/pyscf/cc/uccsd.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/ci/cisd.py b/pyscf/ci/cisd.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/ci/gcisd.py b/pyscf/ci/gcisd.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/ci/ucisd.py b/pyscf/ci/ucisd.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/dft/dks.py b/pyscf/dft/dks.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/dftd3/itrf.py b/pyscf/dftd3/itrf.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/geomopt/geometric_solver.py b/pyscf/geomopt/geometric_solver.py
@@ -204,7 +204,6 @@ class NotConvergedError(RuntimeError):
     opt = GeometryOptimizer(mf).set(params=conv_params)#.run()
     opt.max_cycle=1
     opt.run()
-    exit()
     mol1 = opt.mol
     print(mf.kernel() - -153.219208484874)
     print(scf.RHF(mol1).kernel() - -153.222680852335)

diff --git a/pyscf/grad/__init__.py b/pyscf/grad/__init__.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/grad/casci.py b/pyscf/grad/casci.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/grad/casscf.py b/pyscf/grad/casscf.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/grad/ccsd.py b/pyscf/grad/ccsd.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/grad/ccsd_slow.py b/pyscf/grad/ccsd_slow.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/grad/ccsd_t.py b/pyscf/grad/ccsd_t.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/grad/cisd.py b/pyscf/grad/cisd.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/grad/dhf.py b/pyscf/grad/dhf.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/grad/mp2.py b/pyscf/grad/mp2.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/grad/rohf.py b/pyscf/grad/rohf.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/grad/roks.py b/pyscf/grad/roks.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/grad/tdrhf.py b/pyscf/grad/tdrhf.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/grad/tdrks.py b/pyscf/grad/tdrks.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/grad/tduhf.py b/pyscf/grad/tduhf.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/grad/tduks.py b/pyscf/grad/tduks.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/grad/uccsd.py b/pyscf/grad/uccsd.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/grad/uccsd_t.py b/pyscf/grad/uccsd_t.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/grad/ucisd.py b/pyscf/grad/ucisd.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/grad/ump2.py b/pyscf/grad/ump2.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/gto/basis/__init__.py b/pyscf/gto/basis/__init__.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/gto/basis/parse_nwchem.py b/pyscf/gto/basis/parse_nwchem.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/hessian/__init__.py b/pyscf/hessian/__init__.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/hessian/rhf.py b/pyscf/hessian/rhf.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/hessian/rks.py b/pyscf/hessian/rks.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/hessian/uhf.py b/pyscf/hessian/uhf.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/hessian/uks.py b/pyscf/hessian/uks.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/icmpspt/icmpspt.py b/pyscf/icmpspt/icmpspt.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/mcscf/addons.py b/pyscf/mcscf/addons.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/mp/__init__.py b/pyscf/mp/__init__.py
@@ -1,4 +1,4 @@
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/mp/dfmp2.py b/pyscf/mp/dfmp2.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/mp/gmp2.py b/pyscf/mp/gmp2.py
@@ -1,4 +1,4 @@
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/mp/mp2.py b/pyscf/mp/mp2.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/mp/ump2.py b/pyscf/mp/ump2.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/prop/efg/dhf.py b/pyscf/prop/efg/dhf.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/prop/efg/rhf.py b/pyscf/prop/efg/rhf.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/prop/freq/__init__.py b/pyscf/prop/freq/__init__.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/prop/freq/rhf.py b/pyscf/prop/freq/rhf.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/prop/freq/rks.py b/pyscf/prop/freq/rks.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.

diff --git a/pyscf/prop/freq/uhf.py b/pyscf/prop/freq/uhf.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python
-# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
+# Copyright 2014-2019 The PySCF Developers. All Rights Reserved.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
 # you may not use this file except in compliance with the License.