Fix missing import in finiterectlat-scatter.py

Stupid typo with possibly serious consequences...

.drone.yml

@@ -69,7 +69,15 @@ steps:
   - make install
   - export LIBRARY_PATH=$HOME/.local/lib
   - python3 setup.py install --user
-  - cd examples/rectangular/modes
+  - pip3 install --user matplotlib #needed to run the examples
-  - pip3 install --user matplotlib #needed to run the example
   - export LD_LIBRARY_PATH=$HOME/.local/lib
+  - cd examples/rectangular/modes
   - ./01a_realfreq_svd.sh
+  - cd -
+  - cd examples/hexagonal/modes
+  #- ./01a_realfreq_svd.sh 
+  #- ./01_compute_modes.sh 
+  #- ./02b_compute_disp_0M.sh 
+  #- ./02_compute_disp.sh 
+  #- ./02x_compute_disp.sh
+

ci/Dockerfile_parts/00_common.alpine

@@ -1,5 +1,5 @@
 FROM alpine:latest AS commondeps
 RUN apk update \
- && apk add cmake python3-dev py3-pip gcc g++ wget git make libc-dev \
+ && apk add cmake python3-dev py3-pip gcc g++ wget git make libc-dev bc \
  && adduser -D qpmsbuild
 

ci/Dockerfile_parts/00_common.debian

@@ -1,6 +1,6 @@
 FROM debian:stable AS commondeps
 RUN apt-get update \
- && apt-get -y install --no-install-recommends build-essential cmake python3 python3-pip git wget python3-dev \
+ && apt-get -y install --no-install-recommends build-essential cmake python3 python3-pip git wget python3-dev bc \
  && apt-get clean \
  && useradd -m qpmsbuild
 

misc/finiterectlat-constant-driving.py

@@ -254,7 +254,7 @@ outfile = defaultprefix + ".npz" if a.output is None else a.output
 np.savez(outfile, meta={**vars(a), 'qpms_version' : qpms.__version__()}, 
 		 omega=omega, wavenumber=wavenumber, nelem=nelem, wavevector=np.array(a.wavevector), phases=phases, 
                  positions = ss.positions[:,:2],
-                 scattered_ir_packed = scattered_ir, 
+                 scattered_ir_packed = np.array(scattered_ir, dtype=np.object),
                  scattered_full = scattered_full,
                  ir_contained = ir_contained,
                  t=t, l=l, m=m,

misc/finiterectlat-scatter.py

@@ -1,8 +1,8 @@
 #!/usr/bin/env python3
 
+from qpms.argproc import ArgParser, annotate_pdf_metadata
 import math
 pi = math.pi
-from qpms.argproc import ArgParser
 
 
 ap = ArgParser(['rectlattice2d_finite', 'single_particle', 'single_lMax', 'omega_seq_real_ng', 'planewave'])

qpms/symmetries.py

@@ -1,5 +1,6 @@
+import sympy
 from sympy.combinatorics import Permutation, PermutationGroup
-Permutation.print_cyclic = True
+sympy.init_printing(perm_cyclic = True)
 import cmath
 from cmath import exp, pi
 from math import sqrt

qpms/vswf.c

@@ -131,7 +131,7 @@ size_t *qpms_vswf_set_reindex(const qpms_vswf_set_spec_t *small, const qpms_vswf
     while(big_pairs[bi].ui < small_pairs[si].ui) 
       ++bi;
     if(big_pairs[bi].ui == small_pairs[si].ui)
-      r[small_pairs[si].i_orig] = big_pairs[si].i_orig;
+      r[small_pairs[si].i_orig] = big_pairs[bi].i_orig;
     else
       r[small_pairs[si].i_orig] = ~(size_t)0;
   }