6752a1c377
* qbox: install to correct directory structure * qbox: Have qb executable put in bin rather than src subdir * qbox: Fix python script shebangs to use python from path * qbox: Add dependencies on gnuplot, python2 for utilities * qbox: fix flake8 issue * qbox: Add $prefix/util to PATH
109 lines
4.8 KiB
Diff
109 lines
4.8 KiB
Diff
diff -Nuar spack-src/util/qbox_angle.py spack-src.patched/util/qbox_angle.py
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--- spack-src/util/qbox_angle.py 2016-07-05 00:43:50.000000000 -0400
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+++ spack-src.patched/util/qbox_angle.py 2020-09-11 17:48:34.381997541 -0400
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@@ -1,4 +1,4 @@
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-#!/usr/bin/python
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+#!/usr/bin/env python
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# qbox_angle.py
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# extract angle defined by three atoms from Qbox output
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# use: qbox_angle.py name1 name2 name3 file.r
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diff -Nuar spack-src/util/qbox_distance.py spack-src.patched/util/qbox_distance.py
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--- spack-src/util/qbox_distance.py 2016-07-05 00:43:50.000000000 -0400
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+++ spack-src.patched/util/qbox_distance.py 2020-09-11 17:48:40.733188691 -0400
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@@ -1,4 +1,4 @@
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-#!/usr/bin/python
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+#!/usr/bin/env python
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# qbox_distance.py
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# extract distance between two atoms from Qbox output
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# use: qbox_distance.py name1 name2 file.r
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diff -Nuar spack-src/util/qbox_dos.py spack-src.patched/util/qbox_dos.py
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--- spack-src/util/qbox_dos.py 2014-01-10 15:39:02.000000000 -0500
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+++ spack-src.patched/util/qbox_dos.py 2020-09-11 17:48:46.141351461 -0400
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@@ -1,4 +1,4 @@
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-#!/usr/bin/python
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+#!/usr/bin/env python
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# qbox_dos.py: extract electronic DOS from Qbox output
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# generate DOS plot in gnuplot format
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# use: qbox_dos.py [-last] emin emax width file.r
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diff -Nuar spack-src/util/qbox_eig.py spack-src.patched/util/qbox_eig.py
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--- spack-src/util/qbox_eig.py 2016-09-06 19:47:51.000000000 -0400
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+++ spack-src.patched/util/qbox_eig.py 2020-09-11 17:49:00.811792982 -0400
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@@ -1,4 +1,4 @@
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-#!/usr/bin/python
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+#!/usr/bin/env python
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# qbox_eig.py: extract eigenvalues from Qbox output
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# use: qbox_eig.py kpoint n ispin file.r
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# extracts eigenvalue n at (ispin,kpoint)
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diff -Nuar spack-src/util/qbox_maxforce.py spack-src.patched/util/qbox_maxforce.py
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--- spack-src/util/qbox_maxforce.py 2016-09-06 19:47:51.000000000 -0400
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+++ spack-src.patched/util/qbox_maxforce.py 2020-09-11 17:49:05.763942033 -0400
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@@ -1,4 +1,4 @@
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-#!/usr/bin/python
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+#!/usr/bin/env python
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# Copyright 2016 The Regents of the University of California
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# This file is part of Qbox
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#
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diff -Nuar spack-src/util/qbox_msd.py spack-src.patched/util/qbox_msd.py
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--- spack-src/util/qbox_msd.py 2014-04-24 16:30:49.000000000 -0400
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+++ spack-src.patched/util/qbox_msd.py 2020-09-11 17:49:11.751122219 -0400
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@@ -1,4 +1,4 @@
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-#!/usr/bin/python
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+#!/usr/bin/env python
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# qbox_msd.py: compute mean-square displacement in an MD simulation
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# generate plot of <r^2>(t) in gnuplot format
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# use: qbox_msd.py species file.r [file.r ...]
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diff -Nuar spack-src/util/qbox_repair_h2o.py spack-src.patched/util/qbox_repair_h2o.py
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--- spack-src/util/qbox_repair_h2o.py 2013-12-05 15:28:06.000000000 -0500
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+++ spack-src.patched/util/qbox_repair_h2o.py 2020-09-11 17:49:16.467264160 -0400
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@@ -1,4 +1,4 @@
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-#!/usr/bin/python
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+#!/usr/bin/env python
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# qbox_repair_h2o.py: repair broken h2o molecules in a Qbox sys file
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# move hydrogen atoms across periodic boundaries to repair molecules
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# use: qbox_repair_h2o.py file.sys
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diff -Nuar spack-src/util/qbox_torsion.py spack-src.patched/util/qbox_torsion.py
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--- spack-src/util/qbox_torsion.py 2017-03-10 14:46:12.000000000 -0500
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+++ spack-src.patched/util/qbox_torsion.py 2020-09-11 17:49:21.469414705 -0400
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@@ -1,4 +1,4 @@
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-#!/usr/bin/python
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+#!/usr/bin/env python
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# qbox_torsion.py
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# extract torsion angle defined by four atoms from Qbox output
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# use: qbox_torsion.py name1 name2 name3 name4 file.r
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diff -Nuar spack-src/util/qbox_xyz.py spack-src.patched/util/qbox_xyz.py
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--- spack-src/util/qbox_xyz.py 2016-05-31 13:23:45.000000000 -0400
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+++ spack-src.patched/util/qbox_xyz.py 2020-09-11 17:49:26.550567625 -0400
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@@ -1,4 +1,4 @@
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-#!/usr/bin/python
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+#!/usr/bin/env python
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# Copyright 2016 The Regents of the University of California
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# This file is part of Qbox
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#
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diff -Nuar spack-src/util/qso2qbox.py spack-src.patched/util/qso2qbox.py
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--- spack-src/util/qso2qbox.py 2016-05-31 13:23:45.000000000 -0400
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+++ spack-src.patched/util/qso2qbox.py 2020-09-11 17:49:31.049703037 -0400
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@@ -1,4 +1,4 @@
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-#!/usr/bin/python
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+#!/usr/bin/env python
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# Convert <atomset> elements from quantum-simulation.org (QSO) format
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# to Qbox input file
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# use: qso2qbox.py [-last] {file|URL}
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diff -Nuar spack-src/util/qso2qe.py spack-src.patched/util/qso2qe.py
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--- spack-src/util/qso2qe.py 2016-05-31 13:23:45.000000000 -0400
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+++ spack-src.patched/util/qso2qe.py 2020-09-11 17:49:36.099855027 -0400
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@@ -1,4 +1,4 @@
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-#!/usr/bin/python
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+#!/usr/bin/env python
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# Convert from quantum-simulation.org format to QuantumEspresso input format
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# use: env ECUT=ecut qso2qe.py [-last] {file|URL}
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diff -Nuar spack-src/util/qso.py spack-src.patched/util/qso.py
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--- spack-src/util/qso.py 2016-05-31 13:23:45.000000000 -0400
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+++ spack-src.patched/util/qso.py 2020-09-11 17:49:42.412045000 -0400
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@@ -1,4 +1,4 @@
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-#!/usr/bin/python
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+#!/usr/bin/env python
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import xml.sax
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# quantum-simulation.org (QSO) definitions
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class Atom:
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