Package: guix-patches;
Reported by: David Elsing <david.elsing <at> posteo.net>
Date: Mon, 3 Oct 2022 00:06:02 UTC
Severity: normal
Tags: patch
Done: Liliana Marie Prikler <liliana.prikler <at> gmail.com>
Bug is archived. No further changes may be made.
View this message in rfc822 format
From: David Elsing <david.elsing <at> posteo.net> To: Liliana Marie Prikler <liliana.prikler <at> ist.tugraz.at>, 58261 <at> debbugs.gnu.org Subject: [bug#58261] [PATCH 06/11] gnu: Add gemmi. Date: Fri, 07 Oct 2022 15:11:52 +0000
Liliana Marie Prikler <liliana.prikler <at> ist.tugraz.at> writes:
> Am Montag, dem 03.10.2022 um 00:19 +0000 schrieb David Elsing:
>> * gnu/packages/chemistry.scm (gemmi): New variable.
>> ---
>> gnu/packages/chemistry.scm | 122 +++++++++++
>> .../patches/gemmi-fix-sajson-types.patch | 11 +
>> .../sajson-for-gemmi-numbers-as-strings.patch | 195
>> ++++++++++++++++++
>> 3 files changed, 328 insertions(+)
>> create mode 100644 gnu/packages/patches/gemmi-fix-sajson-types.patch
>> create mode 100644 gnu/packages/patches/sajson-for-gemmi-numbers-as-
>> strings.patch
>>
>> diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm
>> index c517610fe8..f8fd85814f 100644
>> --- a/gnu/packages/chemistry.scm
>> +++ b/gnu/packages/chemistry.scm
>> @@ -6,6 +6,7 @@
>> ;;; Copyright © 2020 Björn Höfling
>> <bjoern.hoefling <at> bjoernhoefling.de>
>> ;;; Copyright © 2020 Vincent Legoll <vincent.legoll <at> gmail.com>
>> ;;; Copyright © 2021 Ricardo Wurmus <rekado <at> elephly.net>
>> +;;; Copyright © 2022 David Elsing <david.elsing <at> posteo.net>
>> ;;;
>> ;;; This file is part of GNU Guix.
>> ;;;
>> @@ -23,6 +24,7 @@
>> ;;; along with GNU Guix. If not, see
>> <http://www.gnu.org/licenses/>.
>>
>> (define-module (gnu packages chemistry)
>> + #:use-module (guix gexp)
>> #:use-module (guix packages)
>> #:use-module (guix utils)
>> #:use-module ((guix licenses) #:prefix license:)
>> @@ -35,6 +37,7 @@ (define-module (gnu packages chemistry)
>> #:use-module (gnu packages boost)
>> #:use-module (gnu packages check)
>> #:use-module (gnu packages compression)
>> + #:use-module (gnu packages cpp)
>> #:use-module (gnu packages documentation)
>> #:use-module (gnu packages fontutils)
>> #:use-module (gnu packages gl)
>> @@ -50,8 +53,10 @@ (define-module (gnu packages chemistry)
>> #:use-module (gnu packages qt)
>> #:use-module (gnu packages serialization)
>> #:use-module (gnu packages sphinx)
>> + #:use-module (gnu packages stb)
>> #:use-module (gnu packages xml)
>> #:use-module (guix build-system cmake)
>> + #:use-module (guix build-system copy)
>> #:use-module (guix build-system gnu)
>> #:use-module (guix build-system python))
>>
>> @@ -566,3 +571,120 @@ (define-public python-pymol
>> used to prepare publication-quality figures, to share interactive
>> results with
>> your colleagues, or to generate pre-rendered animations.")
>> (license license:bsd-3)))
>> +
>> +(define sajson-for-gemmi
>> + (package/inherit sajson
>> + (name "sajson-for-gemmi")
>> + (source (origin
>> + (inherit (package-source sajson))
>> + (patches (cons
>> + (search-patch
>> + "sajson-for-gemmi-numbers-as-
>> strings.patch")
>> + (origin-patches (package-source sajson))))))
>> + (build-system copy-build-system)
>> + (arguments
>> + (list
>> + #:install-plan
>> + #~'(("include/sajson.h" "include/")
>> + ("include/sajson_ostream.h" "include/"))))))
> These are technically two packages; therefore two patches.
> You should reuse as much as you can from sajson. Since this patch is
> likely to break tests, you might use an appropriately annotated
> #:tests? #f to convey this information.
>
You mean to copy the GCC10 patch?
Building the tests also fails, but the rest works. :)
Should I put it in a separate commit?
>> +(define-public gemmi
>> + (package
>> + (name "gemmi")
>> + (version "0.5.7")
>> + (source (origin
>> + (method git-fetch)
>> + (uri (git-reference
>> + (url "https://github.com/project-gemmi/gemmi")
>> + (commit (string-append "v" version))))
>> + (file-name (git-file-name name version))
>> + (sha256
>> + (base32
>> +
>> "00km5q726bslrw7xbfwb3f3mrsk19qbimfnl3hvr4wi1y3z8i18a"))
>> + (patches
>> + (search-patches "gemmi-fix-sajson-types.patch"))
>> + (modules '((guix build utils)))
>> + (snippet
>> + '(begin
>> + (delete-file-recursively
>> "include/gemmi/third_party")
>> + (delete-file-recursively "third_party")
>> + #t))))
>> + (build-system cmake-build-system)
>> + (native-inputs (list optionparser pybind11))
>> + (propagated-inputs
>> + (list fast-float
>> + pocketfft
>> + sajson-for-gemmi
>> + stb-sprintf
>> + pegtl
>> + tinydir))
> Refrain from propagating inputs.
Ah ok.
>> + (inputs (list zlib python))
>> + (outputs '("out" "bin" "python"))
>> + (arguments
> The usual sequence is outputs, build-system, arguments, *inputs.
Is there also a usual sequence for the *inputs?
>> + (list
>> + #:configure-flags
>> + #~(let* ((python-lib
>> + (string-append
>> + #$output:python "/lib/python"
>> + #$(version-major+minor (package-version python))
>> + "/site-packages")))
>> + (list "-DUSE_PYTHON=ON"
>> + (string-append "-DPYTHON_INSTALL_DIR=" python-lib)))
>> + #:phases
>> + #~(modify-phases %standard-phases
>> + (add-after 'unpack 'patch-includes
>> + (lambda _
>> + (substitute* "include/gemmi/sprintf.hpp"
>> + (("<stb/stb_sprintf.h>") "<stb_sprintf.h>"))
>> + (substitute* "include/gemmi/dirwalk.hpp"
>> + (("\"third_party/tinydir.h\"") "<tinydir.h>"))
>> + (substitute* "include/gemmi/cif.hpp"
>> + (("\"third_party/tao/pegtl.hpp\"")
>> "<tao/pegtl.hpp>"))
>> + (substitute* "include/gemmi/json.hpp"
>> + (("\"third_party/sajson.h\"") "<sajson.h>"))
>> + (substitute* "python/gemmi.cpp"
>> + (("\"gemmi/third_party/tao/pegtl/parse_error.hpp\"")
>> + "<tao/pegtl/parse_error.hpp>"))
>> + (substitute* '("include/gemmi/atof.hpp"
>> + "include/gemmi/numb.hpp")
>> + (("\"third_party/fast_float.h\"")
>> + "<fast_float/fast_float.h>"))
>> + (substitute* "include/gemmi/fourier.hpp"
>> + (("\"third_party/pocketfft_hdronly.h\"")
>> + "<pocketfft_hdronly.h>"))
>> + #t))
>> + (add-after 'patch-includes 'patch-cif
>> + (lambda _
>> + (substitute* "include/gemmi/cif.hpp"
>> + (((string-append
>> + "^.*using analyze_t = pegtl::analysis::generic"
>> + "<pegtl::analysis::rule_type::ANY>;.*$")) "")
>> + (("TAOCPP_PEGTL_") "TAO_PEGTL_"))
>> + #t))
>> + (add-after 'unpack 'change-bin-prefix
>> + (lambda _
>> + (substitute* "CMakeLists.txt"
>> + (("install\\(TARGETS program DESTINATION bin\\)")
>> + (string-append
>> + "install(TARGETS program DESTINATION "
>> + #$output:bin "/bin)")))
>> + #t))
>> + (replace 'check
>> + (lambda* (#:key tests? #:allow-other-keys)
>> + (when tests?
>> + (with-directory-excursion "../source"
>> + (setenv "PYTHONPATH" "../build")
>> + (invoke "python3" "-m" "unittest" "discover" "-v"
>> + "-s" "tests"))))))))
>> + (home-page "https://gemmi.readthedocs.io/en/latest/")
>> + (synopsis "Macromolecular crystallography library and
>> utilities")
>> + (description "GEMMI is a C++ library for macromolecular
>> crystallography.
>> +It can be used for working with
>> +@enumerate
>> +@item macromolecular models (content of PDB, PDBx/mmCIF and mmJSON
>> files),
>> +@item refinement restraints (CIF files),
>> +@item reflection data (MTZ and mmCIF formats),
>> +@item data on a 3D grid (electron density maps, masks, MRC/CCP4
>> format)
>> +@item crystallographic symmetry.
>> +@end enumerate")
>> + (license license:mpl2.0)))
>> diff --git a/gnu/packages/patches/gemmi-fix-sajson-types.patch
>> b/gnu/packages/patches/gemmi-fix-sajson-types.patch
>> new file mode 100644
>> index 0000000000..9633ddac8b
>> --- /dev/null
>> +++ b/gnu/packages/patches/gemmi-fix-sajson-types.patch
>> @@ -0,0 +1,11 @@
>> +diff -ur a/include/gemmi/json.hpp b/include/gemmi/json.hpp
>> +--- a/include/gemmi/json.hpp
>> ++++ b/include/gemmi/json.hpp
>> +@@ -38,6 +38,7 @@
>> +
>> + inline std::string as_cif_value(const sajson::value& val) {
>> + switch (val.get_type()) {
>> ++ case sajson::TYPE_INTEGER:
>> + case sajson::TYPE_DOUBLE:
>> + return val.as_string();
>> + case sajson::TYPE_NULL:
>> diff --git a/gnu/packages/patches/sajson-for-gemmi-numbers-as-
>> strings.patch b/gnu/packages/patches/sajson-for-gemmi-numbers-as-
>> strings.patch
>> new file mode 100644
>> index 0000000000..6f476b8583
>> --- /dev/null
>> +++ b/gnu/packages/patches/sajson-for-gemmi-numbers-as-strings.patch
>> @@ -0,0 +1,195 @@
>> +Patch for gemmi: Keep numbers in JSON file as strings.
>> +
>> +Adapted from this commit of the bundled fork of sajson in gemmi:
>> +
>> https://github.com/project-gemmi/gemmi/commit/fccbca4f6040364ba708613e
>> 1429c2251872240d
>> +
>> +diff -ur a/include/sajson.h b/include/sajson.h
>> +--- a/include/sajson.h
>> ++++ b/include/sajson.h
>> +@@ -411,43 +411,6 @@
>> + };
>> + } // namespace internal
>> +
>> +-namespace integer_storage {
>> +-enum { word_length = 1 };
>> +-
>> +-inline int load(const size_t* location) {
>> +- int value;
>> +- memcpy(&value, location, sizeof(value));
>> +- return value;
>> +-}
>> +-
>> +-inline void store(size_t* location, int value) {
>> +- // NOTE: Most modern compilers optimize away this constant-size
>> +- // memcpy into a single instruction. If any don't, and treat
>> +- // punning through a union as legal, they can be special-cased.
>> +- static_assert(
>> +- sizeof(value) <= sizeof(*location),
>> +- "size_t must not be smaller than int");
>> +- memcpy(location, &value, sizeof(value));
>> +-}
>> +-} // namespace integer_storage
>> +-
>> +-namespace double_storage {
>> +-enum { word_length = sizeof(double) / sizeof(size_t) };
>> +-
>> +-inline double load(const size_t* location) {
>> +- double value;
>> +- memcpy(&value, location, sizeof(double));
>> +- return value;
>> +-}
>> +-
>> +-inline void store(size_t* location, double value) {
>> +- // NOTE: Most modern compilers optimize away this constant-size
>> +- // memcpy into a single instruction. If any don't, and treat
>> +- // punning through a union as legal, they can be special-cased.
>> +- memcpy(location, &value, sizeof(double));
>> +-}
>> +-} // namespace double_storage
>> +-
>> + /// Represents a JSON value. First, call get_type() to check its
>> type,
>> + /// which determines which methods are available.
>> + ///
>> +@@ -585,70 +548,10 @@
>> + return length;
>> + }
>> +
>> +- /// If a numeric value was parsed as a 32-bit integer, returns
>> it.
>> +- /// Only legal if get_type() is TYPE_INTEGER.
>> +- int get_integer_value() const {
>> +- assert_tag(tag::integer);
>> +- return integer_storage::load(payload);
>> +- }
>> +-
>> +- /// If a numeric value was parsed as a double, returns it.
>> +- /// Only legal if get_type() is TYPE_DOUBLE.
>> +- double get_double_value() const {
>> +- assert_tag(tag::double_);
>> +- return double_storage::load(payload);
>> +- }
>> +-
>> +- /// Returns a numeric value as a double-precision float.
>> +- /// Only legal if get_type() is TYPE_INTEGER or TYPE_DOUBLE.
>> +- double get_number_value() const {
>> +- assert_tag_2(tag::integer, tag::double_);
>> +- if (value_tag == tag::integer) {
>> +- return get_integer_value();
>> +- } else {
>> +- return get_double_value();
>> +- }
>> +- }
>> +-
>> +- /// Returns true and writes to the output argument if the
>> numeric value
>> +- /// fits in a 53-bit integer. This is useful for timestamps
>> and other
>> +- /// situations where integral values with greater than 32-bit
>> precision
>> +- /// are used, as 64-bit values are not understood by all JSON
>> +- /// implementations or languages.
>> +- /// Returns false if the value is not an integer or not in
>> range.
>> +- /// Only legal if get_type() is TYPE_INTEGER or TYPE_DOUBLE.
>> +- bool get_int53_value(int64_t* out) const {
>> +- // Make sure the output variable is always defined to avoid
>> any
>> +- // possible situation like
>> +- //
>> https://gist.github.com/chadaustin/2c249cb850619ddec05b23ca42cf7a18
>> +- *out = 0;
>> +-
>> +- assert_tag_2(tag::integer, tag::double_);
>> +- switch (value_tag) {
>> +- case tag::integer:
>> +- *out = get_integer_value();
>> +- return true;
>> +- case tag::double_: {
>> +- double v = get_double_value();
>> +- if (v < -(1LL << 53) || v > (1LL << 53)) {
>> +- return false;
>> +- }
>> +- int64_t as_int = static_cast<int64_t>(v);
>> +- if (as_int != v) {
>> +- return false;
>> +- }
>> +- *out = as_int;
>> +- return true;
>> +- }
>> +- default:
>> +- return false;
>> +- }
>> +- }
>> +-
>> + /// Returns the length of the string.
>> + /// Only legal if get_type() is TYPE_STRING.
>> + size_t get_string_length() const {
>> +- assert_tag(tag::string);
>> ++ assert_tag_3(tag::string, tag::integer, tag::double_);
>> + return payload[1] - payload[0];
>> + }
>> +
>> +@@ -659,7 +562,7 @@
>> + /// embedded NULs.
>> + /// Only legal if get_type() is TYPE_STRING.
>> + const char* as_cstring() const {
>> +- assert_tag(tag::string);
>> ++ assert_tag_3(tag::string, tag::integer, tag::double_);
>> + return text + payload[0];
>> + }
>> +
>> +@@ -667,7 +570,7 @@
>> + /// Returns a string's value as a std::string.
>> + /// Only legal if get_type() is TYPE_STRING.
>> + std::string as_string() const {
>> +- assert_tag(tag::string);
>> ++ assert_tag_3(tag::string, tag::integer, tag::double_);
>> + return std::string(text + payload[0], text + payload[1]);
>> + }
>> + #endif
>> +@@ -690,6 +593,10 @@
>> + assert(e1 == value_tag || e2 == value_tag);
>> + }
>> +
>> ++ void assert_tag_3(tag e1, tag e2, tag e3) const {
>> ++ assert(e1 == value_tag || e2 == value_tag || e3 ==
>> value_tag);
>> ++ }
>> ++
>> + void assert_in_bounds(size_t i) const { assert(i <
>> get_length()); }
>> +
>> + const tag value_tag;
>> +@@ -2059,6 +1966,8 @@
>> + std::pair<char*, internal::tag> parse_number(char* p) {
>> + using internal::tag;
>> +
>> ++ size_t start = p - input.get_data();
>> ++
>> + // Assume 32-bit, two's complement integers.
>> + static constexpr unsigned RISKY = INT_MAX / 10u;
>> + unsigned max_digit_after_risky = INT_MAX % 10u;
>> +@@ -2235,23 +2144,18 @@
>> + u = 0u - u;
>> + }
>> + }
>> ++
>> ++ bool success;
>> ++ size_t* out = allocator.reserve(2, &success);
>> ++ if (SAJSON_UNLIKELY(!success)) {
>> ++ return std::make_pair(oom(p, "number"), tag::null);
>> ++ }
>> ++ out[0] = start;
>> ++ out[1] = p - input.get_data();
>> ++
>> + if (try_double) {
>> +- bool success;
>> +- size_t* out
>> +- = allocator.reserve(double_storage::word_length,
>> &success);
>> +- if (SAJSON_UNLIKELY(!success)) {
>> +- return std::make_pair(oom(p, "double"), tag::null);
>> +- }
>> +- double_storage::store(out, d);
>> + return std::make_pair(p, tag::double_);
>> + } else {
>> +- bool success;
>> +- size_t* out
>> +- = allocator.reserve(integer_storage::word_length,
>> &success);
>> +- if (SAJSON_UNLIKELY(!success)) {
>> +- return std::make_pair(oom(p, "integer"),
>> tag::null);
>> +- }
>> +- integer_storage::store(out, static_cast<int>(u));
>> + return std::make_pair(p, tag::integer);
>> + }
>> + }
> Cheers
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